GENERAL INFO
| Title: | /water/complexes aq-scntame4piram |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14299 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 12 N 1 S 1 Ta 1 |
| Calculation type: | Single point Structure |
| Method(s): | B3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -707.745364487 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -707.7453645 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2111 | -2.9820 | -0.0008 | 5.1600 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.0926 | -81.0824 | -79.7582 | 7.0230 | 0.0023 | 0.0000 |
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