GENERAL INFO

Title: /vacuum/complexes sfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 Fe 1 O 4 S 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -975.502586098 Eh
Zero-point correction 0.033162 Eh
Thermal correction to Energy 0.044610 Eh
Thermal correction to Enthalpy 0.045555 Eh
Thermal correction to Gibbs Free Energy -0.006882 Eh
Sum of electronic and zero-point Energies -975.469425 Eh
Sum of electronic and thermal Energies -975.457976 Eh
Sum of electronic and thermal Enthalpies -975.457031 Eh
Sum of electronic and thermal Free Energies -975.509468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0349 0.0031 0.0002 7.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9973 -100.2095 -100.1871 -0.0182 -0.0032 0.0007

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