GENERAL INFO
| Title: | /AB-DB Beta lactamase inhibitors - Vaborbactam -1 Beta lactamase inhibitors - Vaborbactam -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500437 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H15BNO5S |
| 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: | -1320.40987796 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1320.409878 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 21.6823 | 7.3905 | -3.3736 | 23.1543 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -222.2139 | -143.4311 | -130.6949 | -40.7919 | 0.9056 | 6.6103 |
Report data
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