GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefoselis 0 Cephalosporins - Cefoselis 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500223 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H22N8O6S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2422.86638741 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2422.8663874 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.6889 | 12.6868 | 5.1794 | 20.0884 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.6958 | -238.1927 | -209.4507 | 51.3482 | -11.2218 | -1.4175 |
Report data
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