GENERAL INFO
| Title: | /AB-DB DHFR inhibitors - Tetroxoprim +1 DHFR inhibitors - Tetroxoprim +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500607 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H23N4O4 |
| 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: | -1143.25716186 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1143.2571619 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.2620 | -1.9218 | 1.4024 | 16.4351 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 9.2656 | -119.8816 | -121.1104 | -27.5225 | -5.0678 | 3.7866 |
Report data
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