GENERAL INFO
| Title: | /AB-DB Carbapenems - Doripenem 0 Carbapenems - Doripenem 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500745 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C15H24N4O6S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2052.58197306 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2052.5819731 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -23.9531 | -25.4375 | -5.6099 | 35.3877 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -170.6468 | -202.2962 | -163.9118 | -17.5127 | 35.2962 | 13.4651 |
Report data
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