GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefprozil 0 Cephalosporins - Cefprozil 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500649 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H19N3O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1635.80965600 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1635.809656 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -34.3418 | 0.2437 | -3.6187 | 34.5328 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -162.9594 | -145.2200 | -162.7375 | 58.0106 | -19.9605 | -5.6304 |
Report data
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