GENERAL INFO

Title: /B3LYP_BS1_optimized_structures b3l_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194300
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2433.96571676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -0.0008 3.5644 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6591 -206.6567 -244.4866 0.0071 0.0005 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -2433.96571676 Eh
Zero-point correction 0.535560 Eh
Thermal correction to Energy 0.573675 Eh
Thermal correction to Enthalpy 0.574619 Eh
Thermal correction to Gibbs Free Energy 0.470105 Eh
Sum of electronic and zero-point Energies -2433.430157 Eh
Sum of electronic and thermal Energies -2433.392042 Eh
Sum of electronic and thermal Enthalpies -2433.391098 Eh
Sum of electronic and thermal Free Energies -2433.495612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -0.0008 3.5645 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6591 -206.6567 -244.4866 0.0071 0.0005 0.0037

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