GENERAL INFO
| Title: | /AB-DB Penicillins - Clometocillin -1 Penicillins - Clometocillin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500721 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H17Cl2N2O5S |
| 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: | -2462.32115158 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2462.3211516 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 20.0452 | 2.7782 | 7.4546 | 21.5662 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -316.0026 | -213.0612 | -184.3438 | -10.1848 | -26.6423 | -1.6827 |
Report data
This HTML file
