GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefotetan -2 Cephalosporins - Cefotetan -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500195 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H15N7O8S4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3234.68253155 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3234.6825316 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.9537 | -0.7226 | 1.1047 | 15.0118 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -561.8159 | -302.8227 | -265.9680 | -21.6250 | 44.4877 | 21.4328 |
Report data
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