GENERAL INFO

Title: /vacuum/complexes tiofenofeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.32186194 Eh
Zero-point correction 0.101146 Eh
Thermal correction to Energy 0.116495 Eh
Thermal correction to Enthalpy 0.117439 Eh
Thermal correction to Gibbs Free Energy 0.055083 Eh
Sum of electronic and zero-point Energies -1130.220716 Eh
Sum of electronic and thermal Energies -1130.205367 Eh
Sum of electronic and thermal Enthalpies -1130.204423 Eh
Sum of electronic and thermal Free Energies -1130.266779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6836 -0.0003 -0.0844 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9691 -95.5246 -101.9638 0.0021 -1.5357 0.0110

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