GENERAL INFO

Title: /TPSS_BS1_optimized_structures tpss_pha_prod1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194311
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
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: -2742.63122344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0930 -0.3424 2.0172 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2445 -255.4522 -260.2433 -0.9272 8.3936 -1.9788

JOB |

Energies

Energy Value Units
SCF Done: -2742.63122344 Eh
Zero-point correction 0.639540 Eh
Thermal correction to Energy 0.684760 Eh
Thermal correction to Enthalpy 0.685704 Eh
Thermal correction to Gibbs Free Energy 0.565893 Eh
Sum of electronic and zero-point Energies -2741.991684 Eh
Sum of electronic and thermal Energies -2741.946463 Eh
Sum of electronic and thermal Enthalpies -2741.945519 Eh
Sum of electronic and thermal Free Energies -2742.065331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0930 -0.3424 2.0172 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2445 -255.4522 -260.2433 -0.9272 8.3936 -1.9788

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