GENERAL INFO
| Title: | /AB-DB Penicillins - PenicillinG -1 Penicillins - PenicillinG -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500355 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H17N2O4S |
| 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: | -1428.62297539 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1428.6229754 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.0655 | -3.1825 | 6.2365 | 17.5248 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -237.6049 | -159.3162 | -154.5965 | -4.5080 | -24.7820 | -6.0787 |
Report data
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