GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefazolin -1 Cephalosporins - Cefazolin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499943 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C14H13N8O4S3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2474.78649375 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2474.7864937 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8984 | -10.4837 | -1.3152 | 10.6040 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -277.8375 | -265.5898 | -188.7116 | -48.7716 | 20.5677 | 24.4588 |
Report data
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