GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefonicid -2 Cephalosporins - Cefonicid -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500549 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H16N6O8S3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2820.39480921 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2820.3948092 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -27.5026 | -8.2875 | 7.4088 | 29.6642 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -481.7106 | -309.0071 | -262.4721 | 34.7467 | 19.1785 | 22.0048 |
Report data
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