GENERAL INFO
| Title: | /AB-DB Penicillins - PenicillinV -1 Penicillins - PenicillinV -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500207 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H17N2O5S |
| 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: | -1503.82229597 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1503.822296 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -19.7763 | 6.6111 | -1.1519 | 20.8839 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -284.4942 | -165.8094 | -155.3588 | 13.7784 | -18.1128 | 5.5564 |
Report data
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