GENERAL INFO
| Title: | /AB-DB Penicillins - Amoxicillin 0 Penicillins - Amoxicillin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500112 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H19N3O5S |
| 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: | -1559.64891025 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1559.6489103 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 32.1719 | 6.0995 | 6.3010 | 33.3458 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -182.0382 | -142.0133 | -145.8167 | 14.3716 | -21.2092 | 6.6258 |
Report data
This HTML file
