GENERAL INFO
| Title: | /AB-DB Carbapenems - Biapenem 0 Carbapenems - Biapenem 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500443 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C15H18N4O4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1500.42084202 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1500.420842 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.1175 | -13.5110 | 5.8528 | 16.8136 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.4412 | -165.9875 | -143.5977 | -5.9597 | 0.5780 | 8.7406 |
Report data
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