GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefodizime -2 Cephalosporins - Cefodizime -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500719 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H18N6O7S4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3220.80423448 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3220.8042345 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -27.0714 | -2.9075 | 9.8589 | 28.9570 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -513.6468 | -368.0152 | -263.5281 | 123.4802 | 51.9766 | 27.0294 |
Report data
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