GENERAL INFO

Title: NCS-NCMe-sextet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27211
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: -1835.86820555 Eh

Spin

S^2

S**2 before annihilation = 8.7817

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9265 3.5976 -1.5388 19.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5571 -134.9780 -187.9022 37.4224 -28.4183 -17.2907

JOB |

Energies

Energy Value Units
SCF Done: -1835.86820555 Eh
Zero-point correction 0.483101 Eh
Thermal correction to Energy 0.515427 Eh
Thermal correction to Enthalpy 0.516371 Eh
Thermal correction to Gibbs Free Energy 0.413671 Eh
Sum of electronic and zero-point Energies -1835.385105 Eh
Sum of electronic and thermal Energies -1835.352778 Eh
Sum of electronic and thermal Enthalpies -1835.351834 Eh
Sum of electronic and thermal Free Energies -1835.454534 Eh

Spin

S^2

S**2 before annihilation = 8.7817

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9265 3.5976 -1.5388 19.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5571 -134.9780 -187.9022 37.4224 -28.4183 -17.2907

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