Structure for Biotin, TMS
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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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Note: Numeric values for the IR frequencies are
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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: |
2015-07-07
|
Contributor(s): |
Yvonne Niyonzima
|
Computational method: |
B3LYP/6-31G*
|
Computational software: |
Gaussian 09, Revision D.01
|
Electronic energy: |
-1902.20157673 hartree
|
Dipole moment: |
3.2216 debye
|
Rotational constants: |
0.24006 GHz
0.09348 GHz
0.07329 GHz
|