GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefalonium 0 Cephalosporins - Cefalonium 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499795 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H18N4O5S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2164.43553808 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2164.4355381 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -14.8165 | -9.0776 | 8.9811 | 19.5600 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.8609 | -232.9536 | -188.9100 | 29.8462 | -23.7034 | 3.8352 |
Report data
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