GENERAL INFO
| Title: | /AB-DB Cephalosporins - Ceforanide -1 Cephalosporins - Ceforanide -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500553 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H20N7O6S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2405.05703894 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2405.0570389 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -50.6989 | 10.0224 | -3.3341 | 51.7874 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -310.2755 | -263.5880 | -242.1382 | -98.0452 | -74.5019 | 30.9287 |
Report data
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