GENERAL INFO
| Title: | /AB-DB Quinolones - Rufloxacin 0 Quinolones - Rufloxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499820 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H18FN3O3S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1546.50663349 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1546.5066335 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -44.2684 | 5.8107 | 0.2224 | 44.6487 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.9293 | -152.8909 | -141.5440 | 29.5960 | -1.1383 | 0.4450 |
Report data
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