GENERAL INFO

Title: Fe(NCS)(SBPy3)-quintet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C21H21FeN6S
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 5

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: -1663.21738438 Eh

Spin

S^2

S**2 before annihilation = 6.0395

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1722 7.1697 -14.8955 17.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7340 -118.8989 -218.2152 -6.3507 -28.4328 7.3789

JOB |

Energies

Energy Value Units
SCF Done: -1663.21738438 Eh
Zero-point correction 0.395840 Eh
Thermal correction to Energy 0.422010 Eh
Thermal correction to Enthalpy 0.422955 Eh
Thermal correction to Gibbs Free Energy 0.333721 Eh
Sum of electronic and zero-point Energies -1662.821545 Eh
Sum of electronic and thermal Energies -1662.795374 Eh
Sum of electronic and thermal Enthalpies -1662.794430 Eh
Sum of electronic and thermal Free Energies -1662.883663 Eh

Spin

S^2

S**2 before annihilation = 6.0395

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1722 7.1697 -14.8955 17.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7340 -118.8989 -218.2152 -6.3507 -28.4328 7.3789

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