GENERAL INFO
| Title: | /AB-DB Carbapenems - Tomopenem +1 Carbapenems - Tomopenem +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500001 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H36N7O6S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2130.75835887 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2130.7583589 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6889 | 10.1725 | 7.9451 | 12.9259 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.8481 | -197.0990 | -224.6474 | -12.3864 | -13.1034 | -20.6015 |
Report data
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