GENERAL INFO
| Title: | /TTF dicat_TTF-OH-CN-cis_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521673 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C7H3NOS4 |
| 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: | -1990.60223339 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1990.6022334 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.6932 | 1.6794 | -0.9319 | 6.0084 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -23.2479 | -66.5832 | -91.2335 | 18.3554 | -3.2021 | 2.3966 |
Report data
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