GENERAL INFO
| Title: | /AB-DB Beta lactamase inhibitors - Nacubactam 0 Beta lactamase inhibitors - Nacubactam 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500151 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C9H16N4O7S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1496.09225817 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1496.0922582 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 49.0069 | -7.2841 | 3.9214 | 49.7003 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -9.7137 | -123.5562 | -134.6447 | -64.6336 | 4.0180 | -1.7130 |
Report data
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