GENERAL INFO
| Title: | /AB-DB Carbapenems - Faropenem -1 Carbapenems - Faropenem -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500693 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H14NO5S |
| 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: | -1294.79269920 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1294.7926992 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4971 | -11.0752 | -2.3751 | 11.3380 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.1460 | -169.2056 | -120.2333 | 8.0344 | -2.0983 | 4.7213 |
Report data
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