GENERAL INFO
| Title: | /AB-DB Carbapenems - Ertapenem -1 Carbapenems - Ertapenem -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499847 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H24N3O7S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1941.80651825 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1941.8065182 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.8471 | -25.0251 | -3.9650 | 28.8742 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -602.4507 | -234.8707 | -220.8832 | -31.9597 | 85.1958 | 8.3603 |
Report data
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