GENERAL INFO
| Title: | /benzene-TTF N_Bz-TTF-OH-CN-trans_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521786 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C13H7NOS4 |
| 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: | -2222.28753402 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2222.287534 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.9849 | 3.2072 | 0.8947 | 5.9946 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -152.2889 | -127.0020 | -142.2395 | -13.5688 | 6.8379 | 1.7744 |
Report data
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