GENERAL INFO
| Title: | /AB-DB Beta lactamase inhibitors - Sulbactam -1 Beta lactamase inhibitors - Sulbactam -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500497 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C8H10NO5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1139.93543064 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1139.9354306 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.4755 | -2.2373 | -1.5162 | 7.9491 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.1761 | -113.4088 | -101.2806 | 14.7331 | -6.5576 | -4.0684 |
Report data
This HTML file
