GENERAL INFO
| Title: | /AB-DB DHFR inhibitors - Iclaprim-S 0 DHFR inhibitors - Iclaprim-S 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500300 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H22N4O3 |
| 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: | -1181.92728890 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1181.9272889 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8164 | 2.0667 | 1.4053 | 3.0896 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -158.5484 | -139.0960 | -142.4843 | -9.0036 | -0.9907 | 4.2565 |
Report data
This HTML file
