GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cephalotin -1 Cephalosporins - Cephalotin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500557 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H15N2O6S2 |
| 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: | -1976.02858248 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1976.0285825 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.9929 | -12.4904 | 0.8781 | 16.6621 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -236.2427 | -208.0289 | -169.1321 | 40.0151 | 25.2852 | 1.0766 |
Report data
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