GENERAL INFO
| Title: | /AB-DB Cephalosporins - Ceftezole -1 Cephalosporins - Ceftezole -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500676 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C13H11N8O4S3 |
| 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: | -2435.46185692 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2435.4618569 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5829 | -8.7249 | -1.5169 | 8.9962 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -278.4720 | -254.2618 | -181.3396 | -47.5471 | 20.3449 | 21.4601 |
Report data
This HTML file
