GENERAL INFO

Title: B1Tiso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79281
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H48FeN6OS2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3372.09671777 Eh

Spin

S^2

S**2 before annihilation = 2.1198

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7194 0.3923 11.6380 11.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0567 -391.3188 -333.0315 -36.6760 -2.4337 -4.2049

JOB |

Energies

Energy Value Units
SCF Done: -3372.09671777 Eh
Zero-point correction 0.889905 Eh
Thermal correction to Energy 0.946300 Eh
Thermal correction to Enthalpy 0.947245 Eh
Thermal correction to Gibbs Free Energy 0.793875 Eh
Sum of electronic and zero-point Energies -3371.206813 Eh
Sum of electronic and thermal Energies -3371.150417 Eh
Sum of electronic and thermal Enthalpies -3371.149473 Eh
Sum of electronic and thermal Free Energies -3371.302843 Eh

Spin

S^2

S**2 before annihilation = 2.1198

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7194 0.3923 11.6380 11.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0567 -391.3188 -333.0315 -36.6760 -2.4337 -4.2049

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