GENERAL INFO
| Title: | /AB-DB Efflux pumps inhibitors - Chlorpromazine +1 Efflux pumps inhibitors - Chlorpromazine +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499799 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H20ClN2S |
| 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: | -1627.54328094 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1627.5432809 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.4320 | -9.7402 | 1.0191 | 15.8260 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.1994 | -92.6464 | -122.6971 | -28.7378 | -1.8488 | -2.6605 |
Report data
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