GENERAL INFO
| Title: | /AB-DB Beta lactamase inhibitors - Tazobactam -1 Beta lactamase inhibitors - Tazobactam -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500543 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C10H11N4O5S |
| 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: | -1380.96489788 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1380.9648979 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1360 | -3.9745 | 2.0433 | 5.4595 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -156.7512 | -168.2328 | -128.8195 | 35.5380 | -4.8296 | -4.9158 |
Report data
This HTML file
