GENERAL INFO
| Title: | /noDisp/complexes sin-ncsfecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15186 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 Cl 3 Fe 1 N 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1995.85388946 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1995.8538895 | Eh |
Spin
S^2
S**2 before annihilation = 6.0099Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2538 | -0.0004 | -0.4355 | 0.5041 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.4641 | -111.9118 | -110.4782 | 0.0005 | -0.9285 | 0.0006 |
Report data
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