GENERAL INFO
| Title: | /AB-DB Penicillins - Talampicillin 0 Penicillins - Talampicillin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500339 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C24H23N3O6S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1942.24457711 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1942.2445771 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9387 | 2.1636 | 6.3517 | 6.7754 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -189.2011 | -198.1751 | -210.2667 | 12.0528 | -39.5088 | 1.8856 |
Report data
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