GENERAL INFO
| Title: | /TTF N_TTF-CN2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521707 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C8H2N2S4 |
| Calculation type: | Single point Structure |
| Method(s): | wb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2008.25950478 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2008.2595048 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.1036 | -0.0001 | -0.4087 | 8.1139 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -117.6235 | -112.9350 | -109.3637 | -0.0032 | -8.3255 | 0.0001 |
Report data
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