GENERAL INFO
| Title: | /AB-DB DHFR inhibitors - Trimethoprim 0 DHFR inhibitors - Trimethoprim 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499797 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C14H18N4O3 |
| 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: | -989.014789190 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -989.0147892 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4534 | 0.7849 | 2.3710 | 4.2618 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.3847 | -114.5038 | -117.7103 | -8.0403 | -0.5158 | 8.8927 |
Report data
This HTML file
