GENERAL INFO
| Title: | /TTF dicat_TTF-OH2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521671 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C6H4O2S4 |
| Calculation type: | Single point Structure |
| Method(s): | wb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1973.62326344 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1973.6232634 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2489 | -0.0006 | -0.0007 | 2.2489 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.0812 | -54.9500 | -88.8533 | -0.0057 | -0.0150 | -1.6309 |
Report data
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