GENERAL INFO
| Title: | /AB-DB Pleuromutilins - BC-7013 0 Pleuromutilins - BC-7013 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500329 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C29H40O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1903.49522272 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1903.4952227 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0031 | -1.1951 | 0.3683 | 1.6032 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -209.8284 | -216.5475 | -213.8933 | 16.3207 | 2.7211 | -6.0011 |
Report data
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