NIST 08091211003D 1 1.00000 -1875.25454 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 26 0 0 0 0 0 0 0 0999 V2000 0.9457 0.0659 0.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 0.1912 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 -1.2345 -0.1453 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -2.1709 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 1.2620 0.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 0.8637 1.3234 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 0.0546 0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 1.9303 0.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 1.6167 1.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -0.0926 2.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2476 1.7369 -0.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5198 1.2235 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0558 0.0791 0.5011 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7434 -0.2995 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0969 1.5486 -1.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 0.8309 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 -0.8466 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -2.9351 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -2.6784 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 -1.5313 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 2.0044 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 0.5701 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 1.5769 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0175 2.4966 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0910 2.0003 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1879 -0.9345 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7316 -0.8517 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3417 0.6104 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9695 1.0458 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 2 5 2 0 1 2 1 0 6 8 1 0 6 9 2 0 6 10 2 0 6 7 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 2 0 1 16 1 0 1 17 1 0 4 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 7 22 1 0 8 23 1 0 11 24 1 0 11 25 1 0 14 26 1 0 14 27 1 0 14 28 1 0 15 29 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-09 > B6006266 > B3LYP/6-31G* > 6.4313 debye > -1875.25453694 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.9407 2.7856 15.2417 5.0492 16.4777 1.1757 25.4326 2.6388 38.1569 2.2937 40.2324 1.5089 45.1849 2.9883 53.3657 0.5760 77.0035 9.7029 93.7006 5.9549 121.4107 4.2206 134.3549 1.7121 180.5357 1.8664 183.0714 64.5021 187.9950 1.4652 208.1151 39.2027 243.9460 11.0514 247.7068 6.2381 355.8772 2.3938 387.1810 29.2699 393.0792 3.2876 393.9228 3.4400 414.6877 16.3934 467.6963 18.8164 470.1676 56.6945 479.0561 8.5953 490.4252 254.7600 515.2383 33.3337 525.9119 28.2213 531.7149 23.0813 603.7755 4.1558 627.7162 55.4471 663.7162 9.8884 689.9429 25.0288 717.7693 11.9140 729.0806 3.2293 767.4788 84.0072 791.4646 298.1104 814.5144 107.0532 820.5842 72.6456 897.5037 743.7378 919.3160 101.8613 953.0441 57.4871 990.0006 5.7286 992.4999 2.3359 997.6225 4.0994 1008.0727 16.8257 1085.4311 40.7650 1115.7899 3.0879 1147.7381 214.1941 1178.6646 83.1860 1185.2665 177.1501 1305.7768 256.4393 1333.5373 242.7062 1381.1365 18.2493 1383.9198 0.4158 1410.1041 71.8312 1415.7772 18.2331 1465.9887 106.2643 1498.7568 13.3990 1500.2237 10.5230 1514.3712 16.5309 1514.8849 20.4245 1654.4610 202.8760 1665.5138 73.5597 1697.2227 491.9645 1720.0161 208.5074 2529.1673 3816.5546 3065.4034 16.7365 3066.4969 22.8763 3146.9622 8.6767 3149.3545 7.7814 3163.7907 2.4142 3167.7039 1433.7487 3173.3217 2.9439 3451.9798 165.7459 3477.5391 1.6197 3518.4665 1.3574 3558.5444 24.0766 3576.1374 54.2085 3669.6463 21.1730 > 0.87571 GHz 0.13496 GHz 0.12910 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$