GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefbuperazone -1 Cephalosporins - Cefbuperazone -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500269 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H28N9O9S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2821.41919013 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2821.4191901 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.3257 | -1.5519 | -11.3872 | 18.3658 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -376.2335 | -227.3078 | -322.1345 | -34.7317 | 19.1286 | -7.9998 |
Report data
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