GENERAL INFO

Title: NCMe-NCS-quartet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27220
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 4

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: -1835.83756596 Eh

Spin

S^2

S**2 before annihilation = 3.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2144 -12.8900 -3.7103 13.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8064 -245.0326 -176.1187 -17.4719 16.9281 6.2359

JOB |

Energies

Energy Value Units
SCF Done: -1835.83756596 Eh
Zero-point correction 0.484467 Eh
Thermal correction to Energy 0.516002 Eh
Thermal correction to Enthalpy 0.516946 Eh
Thermal correction to Gibbs Free Energy 0.417456 Eh
Sum of electronic and zero-point Energies -1835.353099 Eh
Sum of electronic and thermal Energies -1835.321564 Eh
Sum of electronic and thermal Enthalpies -1835.320620 Eh
Sum of electronic and thermal Free Energies -1835.420109 Eh

Spin

S^2

S**2 before annihilation = 3.7856

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2144 -12.8900 -3.7103 13.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8064 -245.0326 -176.1187 -17.4719 16.9281 6.2359

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