GENERAL INFO
| Title: | /AB-DB Cephalosporins - Ceftobiprole 0 Cephalosporins - Ceftobiprole 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500651 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H22N8O6S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2460.98313561 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2460.9831356 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 36.2723 | 12.4201 | -10.0133 | 39.6259 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.3715 | -204.7424 | -236.4065 | 21.3272 | -55.8971 | 16.5636 |
Report data
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