GENERAL INFO

Title: SCN-NCMe-doublet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27224
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 2

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: -1835.84741748 Eh

Spin

S^2

S**2 before annihilation = 0.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9912 -0.8915 -2.9628 21.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9369 -149.7243 -182.0120 45.9703 -14.4914 -12.6844

JOB |

Energies

Energy Value Units
SCF Done: -1835.84741748 Eh
Zero-point correction 0.487553 Eh
Thermal correction to Energy 0.517765 Eh
Thermal correction to Enthalpy 0.518710 Eh
Thermal correction to Gibbs Free Energy 0.425835 Eh
Sum of electronic and zero-point Energies -1835.359864 Eh
Sum of electronic and thermal Energies -1835.329652 Eh
Sum of electronic and thermal Enthalpies -1835.328708 Eh
Sum of electronic and thermal Free Energies -1835.421583 Eh

Spin

S^2

S**2 before annihilation = 0.7666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9912 -0.8915 -2.9628 21.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9369 -149.7243 -182.0120 45.9703 -14.4914 -12.6844

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