GENERAL INFO

Title: /vacuum/complexes h2sfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -976.701445898 Eh
Zero-point correction 0.051908 Eh
Thermal correction to Energy 0.063750 Eh
Thermal correction to Enthalpy 0.064694 Eh
Thermal correction to Gibbs Free Energy 0.012510 Eh
Sum of electronic and zero-point Energies -976.649538 Eh
Sum of electronic and thermal Energies -976.637696 Eh
Sum of electronic and thermal Enthalpies -976.636752 Eh
Sum of electronic and thermal Free Energies -976.688935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9814 0.8081 -0.0538 4.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4471 -79.5736 -77.2755 2.8288 -0.1942 0.1534

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