GENERAL INFO
| Title: | /AB-DB DHFR inhibitors - Brodimoprim 0 DHFR inhibitors - Brodimoprim 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500559 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C13H15BrN4O2 |
| 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: | -3445.59767933 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3445.5976793 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3999 | -2.6902 | 3.2309 | 4.4313 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -126.1315 | -119.8815 | -123.2240 | 2.8192 | 1.1432 | -1.2267 |
Report data
This HTML file
