GENERAL INFO
| Title: | /AB-DB Dhfr-inhibitors - Pyrimethamine 0 Dhfr-inhibitors - Pyrimethamine 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500730 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H13ClN4 |
| 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: | -1144.37415654 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1144.3741565 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8215 | -1.5622 | 1.2237 | 2.1478 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.7706 | -99.5680 | -101.6777 | -2.0239 | 5.0332 | -0.8287 |
Report data
This HTML file
