GENERAL INFO

Title: /vacuum/complexes tiofenofecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 2 Fe 1 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1597.15458886 Eh
Zero-point correction 0.070509 Eh
Thermal correction to Energy 0.080202 Eh
Thermal correction to Enthalpy 0.081147 Eh
Thermal correction to Gibbs Free Energy 0.030721 Eh
Sum of electronic and zero-point Energies -1597.084080 Eh
Sum of electronic and thermal Energies -1597.074386 Eh
Sum of electronic and thermal Enthalpies -1597.073442 Eh
Sum of electronic and thermal Free Energies -1597.123868 Eh

Spin

S^2

S**2 before annihilation = 8.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6205 -1.3715 0.9279 5.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5375 -69.7475 -62.4483 1.9357 -0.2768 0.2237

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