Structure for Aniline, 4-(n,n-dimethylamino)-2-(3,4-dimethylphenylsulfonyl)-
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The Resolver thinks Mol
1,4-Benzenediamine, 2-[(3,4-dimethylphenyl)sulfonyl]-N4,N4-dimethyl-
NIST 07021318233D 1 1.00000 -1279.82772
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
1,4-Benzenediamine, 2-[(3,4-dimethylphenyl)sulfonyl]-N4,N4-dimethyl-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-02"
cas.number:"19770-82-2"
synonyms:"1,4-Benzenediamine, 2-[(3,4-dimethylphenyl)sulfonyl]-N4,N4-dimethyl-\np-Phenylenediamine, N4,N4-dimethyl-2-(3,4-xylylsulfonyl)-"
method:"B3LYP/6-31G*"
dipole.moment:"4.7017 debye"
electronic.energy:"-1279.82771841 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n18.3814 0.0593\n25.3422 0.5790\n39.3166 1.5599\n54.3029 2.0134\n108.2139 1.8798\n111.5177 0.6811\n134.7293 1.3875\n140.6331 0.0400\n147.6159 1.3667\n166.5298 0.5531\n172.4120 0.1278\n188.9015 0.5006\n215.1754 1.1489\n255.0836 1.9697\n259.6402 3.8400\n269.1749 3.7433\n283.1677 0.7921\n290.2506 1.6753\n302.4007 2.5657\n306.4681 0.2318\n337.7203 7.8165\n353.6191 0.6478\n379.3610 1.4207\n395.1155 7.8551\n425.4226 26.9892\n435.9742 7.4811\n438.7948 6.3656\n455.1881 4.2206\n474.5833 7.4886\n503.1507 4.5007\n507.5902 21.0110\n525.7455 17.6025\n546.5130 12.6712\n560.7540 51.4147\n605.7647 116.9582\n613.8845 5.4209\n665.7195 36.5719\n689.8397 215.2285\n702.0496 40.3886\n716.8424 34.4195\n722.6188 53.5377\n759.0830 0.5599\n780.7518 122.1922\n832.9550 45.8107\n841.2640 11.1405\n875.2485 9.0531\n893.3323 28.1558\n898.0255 8.2005\n905.8841 1.0569\n948.5168 0.4603\n970.1604 0.2552\n983.8221 29.7998\n1023.8845 10.1020\n1029.1231 3.3419\n1054.7456 34.4511\n1060.7604 6.7065\n1084.8346 0.3666\n1085.4074 10.8614\n1096.1568 111.2968\n1124.7062 19.0187\n1129.3318 85.8088\n1131.9598 7.6072\n1165.5994 6.6621\n1180.0632 71.3567\n1200.2762 30.8364\n1202.7110 16.4643\n1205.6497 9.7026\n1243.3118 29.7547\n1260.4354 6.3281\n1276.8237 73.9543\n1300.5515 57.7742\n1327.3146 2.9916\n1348.4584 45.0946\n1352.9640 2.3205\n1357.0870 12.3045\n1390.0461 64.7996\n1435.5843 3.6398\n1442.4531 3.1844\n1451.4392 0.6559\n1461.6379 28.8271\n1474.1436 10.0018\n1499.4750 13.8307\n1507.4023 0.0569\n1514.0680 9.4458\n1518.7249 19.3772\n1521.3386 10.8599\n1522.2831 9.1841\n1524.9474 68.3317\n1529.8163 25.6924\n1538.6197 12.4317\n1543.6369 20.4007\n1558.0119 162.6260\n1608.0520 3.5811\n1623.3630 1.0154\n1656.4467 2.5732\n1669.9672 38.2156\n1691.4862 76.4331\n2964.7251 43.8233\n2974.7830 135.9590\n3039.5762 4.8193\n3040.7289 52.3285\n3086.8095 21.9745\n3087.3800 34.6371\n3088.6769 0.6608\n3091.9282 56.6487\n3130.4005 23.0874\n3132.5376 27.5390\n3133.3055 9.1436\n3154.1218 21.2902\n3174.7440 15.2717\n3186.7784 19.1861\n3207.7700 18.9114\n3213.7418 3.3001\n3233.1088 2.1840\n3247.2117 4.2359\n3512.0490 70.0403\n3628.6245 36.8040"
rotational.constants:"0.44407 GHz\n0.16962 GHz\n0.15888 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C19770822): 312 ms
reading 41 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
41 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 10 ms
1,4-Benzenediamine, 2-[(3,4-dimethylphenyl)sulfonyl]-N4,N4-dimethyl-
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure are shown in the plot below. These data are not adjusted for any expected biases in the computational method.
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Frequency (cm-1)
Intensity (km/mol)
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Note: Numeric values for the IR frequencies are avialable in the SD file.
Additional information about this structure
| Owner: | Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Computation date: | 2013-07-02 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1279.82771841 hartree |
| Dipole moment: | 4.7017 debye |
| Rotational constants: | 0.44407 GHz 0.16962 GHz 0.15888 GHz |