GENERAL INFO
| Title: | /AB-DB Carbapenems - Tebipenem -1 Carbapenems - Tebipenem -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500445 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H20N3O4S2 |
| 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: | -1883.27122055 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1883.2712206 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.8980 | -15.9202 | 3.4367 | 18.1009 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -202.9120 | -210.9981 | -167.4720 | -47.9717 | 13.2571 | 10.6120 |
Report data
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