GENERAL INFO

Title: NCMe-SCN-sextet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C24H27FeN7S
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: -1835.85559426 Eh

Spin

S^2

S**2 before annihilation = 8.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8845 -12.4712 0.1747 13.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6827 -229.5717 -191.2886 -26.6519 28.9349 18.0906

JOB |

Energies

Energy Value Units
SCF Done: -1835.85559426 Eh
Zero-point correction 0.482959 Eh
Thermal correction to Energy 0.515454 Eh
Thermal correction to Enthalpy 0.516399 Eh
Thermal correction to Gibbs Free Energy 0.413184 Eh
Sum of electronic and zero-point Energies -1835.372635 Eh
Sum of electronic and thermal Energies -1835.340140 Eh
Sum of electronic and thermal Enthalpies -1835.339196 Eh
Sum of electronic and thermal Free Energies -1835.442410 Eh

Spin

S^2

S**2 before annihilation = 8.7792

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8845 -12.4712 0.1747 13.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6827 -229.5717 -191.2886 -26.6519 28.9349 18.0906

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