GENERAL INFO

Title: /noDisp/complexes sin-sfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 Fe 1 S 1
Calculation type: Single point Structure
Method(s): B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 6

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1442.73641111 Eh

Energy Value Units
HF -1442.7364111 Eh

Spin

S^2

S**2 before annihilation = 8.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8048 0.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4550 -75.7388 -77.4248 0.0000 0.0000 0.0000

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