GENERAL INFO
| Title: | /AB-DB Carbapenems - Meropenem 0 Carbapenems - Meropenem 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500545 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H25N3O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1601.34167389 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1601.3416739 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -24.4949 | -18.6521 | 2.1327 | 30.8618 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.5899 | -200.6663 | -157.1089 | -20.1535 | -5.0932 | 4.2577 |
Report data
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