GENERAL INFO
| Title: | /TTF dicat_TTF-CN2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521667 |
| 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: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2007.57396027 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2007.5739603 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.8157 | -0.0011 | 0.0001 | 12.8157 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -23.8304 | -82.5639 | -94.8064 | -0.0025 | -0.0072 | -4.1989 |
Report data
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