GENERAL INFO
| Title: | /AB-DB Dhfr-inhibitors - Phthalylsulfathiazole -1 Dhfr-inhibitors - Phthalylsulfathiazole -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499928 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H12N3O5S2 |
| 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: | -1991.81481527 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1991.8148153 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.7272 | -3.8316 | -0.5512 | 10.4691 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -254.5160 | -197.5833 | -175.2611 | 57.6759 | -11.5404 | 13.0869 |
Report data
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