GENERAL INFO

Title: i8_SCN-sextet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C22H24FeN6S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1703.07622018 Eh

Spin

S^2

S**2 before annihilation = 8.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3693 8.9220 -3.9893 21.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6872 -121.7013 -163.0361 7.9613 31.8055 12.7716

JOB |

Energies

Energy Value Units
SCF Done: -1703.07622018 Eh
Zero-point correction 0.435452 Eh
Thermal correction to Energy 0.463043 Eh
Thermal correction to Enthalpy 0.463988 Eh
Thermal correction to Gibbs Free Energy 0.375560 Eh
Sum of electronic and zero-point Energies -1702.640768 Eh
Sum of electronic and thermal Energies -1702.613177 Eh
Sum of electronic and thermal Enthalpies -1702.612233 Eh
Sum of electronic and thermal Free Energies -1702.700660 Eh

Spin

S^2

S**2 before annihilation = 8.7660

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3693 8.9220 -3.9893 21.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6872 -121.7013 -163.0361 7.9613 31.8055 12.7716

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