GENERAL INFO
| Title: | /AB-DB Beta lactamase inhibitors - Clavulanic_acid -1 Beta lactamase inhibitors - Clavulanic_acid -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499895 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C8H8NO5 |
| 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: | -740.547732087 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -740.5477321 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9644 | -7.7501 | -1.1835 | 8.0823 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.3446 | -119.0579 | -86.8855 | -10.1384 | -7.6477 | 6.8886 |
Report data
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