GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Delamanid 0 Anti-tuberculosis - Delamanid 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500226 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C25H25F3N4O6 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1937.49361590 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1937.4936159 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.9781 | 4.4474 | 2.2000 | 7.0286 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -388.7709 | -213.2453 | -215.0598 | 54.2908 | 27.8240 | 1.9602 |
Report data
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