GENERAL INFO

Title: Ta_Sulfido_TSBPD
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1094
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: -1962.50531568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3376 -1.5896 -2.3490 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7105 -228.5251 -236.2783 -4.0505 1.5952 0.9847

JOB |

Energies

Energy Value Units
SCF Done: -1962.50531568 Eh
Zero-point correction 0.580613 Eh
Thermal correction to Energy 0.617252 Eh
Thermal correction to Enthalpy 0.618196 Eh
Thermal correction to Gibbs Free Energy 0.515425 Eh
Sum of electronic and zero-point Energies -1961.924703 Eh
Sum of electronic and thermal Energies -1961.888064 Eh
Sum of electronic and thermal Enthalpies -1961.887120 Eh
Sum of electronic and thermal Free Energies -1961.989891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3376 -1.5896 -2.3490 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7105 -228.5251 -236.2782 -4.0506 1.5951 0.9847

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