GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Tiocarlide 0 Anti-tuberculosis - Tiocarlide 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500633 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H32N2O2S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1553.92126373 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1553.9212637 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.8083 | -5.8028 | -0.0837 | 6.9414 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -139.2072 | -189.8253 | -175.0690 | -9.1786 | -2.7474 | 6.4393 |
Report data
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