GENERAL INFO

Title: NCMe-NCS-doublet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27227
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: -1835.86551278 Eh

Spin

S^2

S**2 before annihilation = 0.7667

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6150 -14.0431 -3.2133 14.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2375 -249.8051 -177.6432 -14.7687 14.8748 7.6098

JOB |

Energies

Energy Value Units
SCF Done: -1835.86551278 Eh
Zero-point correction 0.487657 Eh
Thermal correction to Energy 0.517732 Eh
Thermal correction to Enthalpy 0.518676 Eh
Thermal correction to Gibbs Free Energy 0.425054 Eh
Sum of electronic and zero-point Energies -1835.377856 Eh
Sum of electronic and thermal Energies -1835.347781 Eh
Sum of electronic and thermal Enthalpies -1835.346837 Eh
Sum of electronic and thermal Free Energies -1835.440459 Eh

Spin

S^2

S**2 before annihilation = 0.7667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6150 -14.0431 -3.2133 14.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2375 -249.8051 -177.6432 -14.7687 14.8748 7.6098

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