GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Capreomycin +4 Anti-tuberculosis - Capreomycin +4 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500023 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C25H48N14O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 4 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2348.86506259 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2348.8650626 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7638 | -0.9173 | 0.4755 | 2.0441 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 170.9018 | -76.6813 | -140.8379 | -75.2208 | 37.2047 | -16.9705 |
Report data
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