GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefoperazone -1 Cephalosporins - Cefoperazone -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500551 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C25H26N9O8S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2859.33985266 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2859.3398527 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -17.8953 | 8.2492 | 4.4718 | 20.2061 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -382.7753 | -338.3925 | -257.5810 | 68.8454 | 8.8402 | 0.4209 |
Report data
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