Title: | /water/complexes aq-scnfecl3- |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14313 |
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): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | -2 5 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1996.10687718 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1996.1068772 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5281 | 0.7733 | -0.0045 | 1.7126 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-139.2794 | -108.6080 | -108.5180 | -7.2403 | 0.0663 | -0.0072 |