GENERAL INFO
| Title: | /AB-DB DHFR inhibitors - Trimethoprim +1 DHFR inhibitors - Trimethoprim +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500505 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C14H19N4O3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -989.416533162 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -989.4165332 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.8515 | 0.5904 | 0.7273 | 13.8832 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.8268 | -106.5779 | -103.8412 | -12.7183 | 10.5953 | 5.3722 |
Report data
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