GENERAL INFO
| Title: | /AB-DB Penicillins - Propicillin -1 Penicillins - Propicillin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500631 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H21N2O5S |
| 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: | -1582.46199479 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1582.4619948 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.4901 | 8.5613 | 4.1601 | 19.0401 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -280.2236 | -182.5553 | -171.0409 | 39.1291 | 4.6102 | -4.5868 |
Report data
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