GENERAL INFO
| Title: | /AB-DB Cephalosporins - Ceftazidime -1 Cephalosporins - Ceftazidime -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500197 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H21N6O7S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2502.41227263 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2502.4122726 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.6374 | -20.1188 | 0.5781 | 25.4878 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -188.2174 | -271.2805 | -240.0470 | 39.0961 | -2.6962 | -22.9412 |
Report data
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