GENERAL INFO

Title: Ta_Sulfido_TSFC
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1087
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C27H38S2Ta2
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1962.52284297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8814 -3.8834 1.2761 4.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4058 -224.2199 -239.5456 2.6353 -2.8303 -0.5199

JOB |

Energies

Energy Value Units
SCF Done: -1962.52284297 Eh
Zero-point correction 0.574063 Eh
Thermal correction to Energy 0.612448 Eh
Thermal correction to Enthalpy 0.613392 Eh
Thermal correction to Gibbs Free Energy 0.502949 Eh
Sum of electronic and zero-point Energies -1961.948780 Eh
Sum of electronic and thermal Energies -1961.910395 Eh
Sum of electronic and thermal Enthalpies -1961.909451 Eh
Sum of electronic and thermal Free Energies -1962.019894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8814 -3.8834 1.2761 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4059 -224.2199 -239.5456 2.6353 -2.8303 -0.5199

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