GENERAL INFO

Title: /TPSSh_BS1_optimized_structures tpssh_pha_prod1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194304
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
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: -2742.44963423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1821 -0.4708 2.0684 3.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8367 -255.7671 -260.4574 -0.8934 8.3838 -2.0852

JOB |

Energies

Energy Value Units
SCF Done: -2742.44963423 Eh
Zero-point correction 0.648173 Eh
Thermal correction to Energy 0.692708 Eh
Thermal correction to Enthalpy 0.693653 Eh
Thermal correction to Gibbs Free Energy 0.575410 Eh
Sum of electronic and zero-point Energies -2741.801461 Eh
Sum of electronic and thermal Energies -2741.756926 Eh
Sum of electronic and thermal Enthalpies -2741.755982 Eh
Sum of electronic and thermal Free Energies -2741.874224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1821 -0.4708 2.0684 3.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8366 -255.7671 -260.4574 -0.8934 8.3838 -2.0852

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