GENERAL INFO
| Title: | /AB-DB DHFR inhibitors - Brodimoprim +1 DHFR inhibitors - Brodimoprim +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500451 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C13H16BrN4O2 |
| 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: | -3445.99471223 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3445.9947122 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -18.8182 | 0.4704 | 2.1170 | 18.9428 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -20.3153 | -109.0000 | -109.1168 | -19.7545 | 9.1981 | -2.5969 |
Report data
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