GENERAL INFO
| Title: | /AB-DB Penicillins - Sulbenicillin -2 Penicillins - Sulbenicillin -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500312 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H16N2O7S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2051.83236989 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2051.8323699 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.1406 | -0.7230 | 2.9395 | 10.5827 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -356.2239 | -216.4240 | -192.3177 | 44.7834 | 11.2034 | 0.9979 |
Report data
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