GENERAL INFO

Title: /TPSSh_BS1_optimized_structures tpssh_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194306
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RTPSSh
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: -2434.01233749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -0.0059 3.3052 3.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9747 -204.9794 -242.7233 -0.0083 0.0044 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2434.01233749 Eh
Zero-point correction 0.535223 Eh
Thermal correction to Energy 0.573047 Eh
Thermal correction to Enthalpy 0.573991 Eh
Thermal correction to Gibbs Free Energy 0.470468 Eh
Sum of electronic and zero-point Energies -2433.477115 Eh
Sum of electronic and thermal Energies -2433.439290 Eh
Sum of electronic and thermal Enthalpies -2433.438346 Eh
Sum of electronic and thermal Free Energies -2433.541870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -0.0059 3.3052 3.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9747 -204.9794 -242.7232 -0.0083 0.0044 0.0007

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