GENERAL INFO

Title: Ta_Sulfido_TSBE
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1091
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: -1962.52674183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7164 -0.5414 0.6343 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3987 -223.6952 -239.6776 4.4993 -3.7478 -0.0527

JOB |

Energies

Energy Value Units
SCF Done: -1962.52674183 Eh
Zero-point correction 0.573987 Eh
Thermal correction to Energy 0.612156 Eh
Thermal correction to Enthalpy 0.613100 Eh
Thermal correction to Gibbs Free Energy 0.503777 Eh
Sum of electronic and zero-point Energies -1961.952754 Eh
Sum of electronic and thermal Energies -1961.914586 Eh
Sum of electronic and thermal Enthalpies -1961.913642 Eh
Sum of electronic and thermal Free Energies -1962.022965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7164 -0.5414 0.6343 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3987 -223.6952 -239.6776 4.4993 -3.7478 -0.0527

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