GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cephaloridine 0 Cephalosporins - Cephaloridine 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500501 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H17N3O4S2 |
| 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: | -1995.73270890 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1995.7327089 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.3555 | -13.7914 | -0.2380 | 16.6669 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.5931 | -198.7050 | -168.4362 | -60.9151 | 15.9283 | 2.1338 |
Report data
This HTML file
