GENERAL INFO
| Title: | /AB-DB Penicillins - 6apa -1 Penicillins - 6apa -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500308 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C8H11N2O3S |
| 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: | -1044.89002471 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1044.8900247 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.3238 | 6.1102 | -0.0805 | 9.5383 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.0977 | -115.7612 | -95.4650 | 17.7809 | 1.9050 | 1.4826 |
Report data
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