GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefminox -1 Cephalosporins - Cefminox -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500477 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H20N7O7S3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2726.15537723 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2726.1553772 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.4032 | -6.5479 | -9.2451 | 13.5335 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -332.7312 | -230.4540 | -268.8992 | 60.5512 | 23.8629 | 0.9401 |
Report data
This HTML file
