GENERAL INFO

Title: Ta_Sulfido_TSBC_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1102
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C27H38S2Ta2
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -1962.52494610 Eh

Spin

S^2

S**2 before annihilation = 2.0130

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7589 -3.8540 0.9071 4.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9834 -230.1766 -234.3475 5.6937 1.0371 2.1293

JOB |

Energies

Energy Value Units
SCF Done: -1962.52494610 Eh
Zero-point correction 0.577725 Eh
Thermal correction to Energy 0.615980 Eh
Thermal correction to Enthalpy 0.616924 Eh
Thermal correction to Gibbs Free Energy 0.506117 Eh
Sum of electronic and zero-point Energies -1961.947221 Eh
Sum of electronic and thermal Energies -1961.908966 Eh
Sum of electronic and thermal Enthalpies -1961.908022 Eh
Sum of electronic and thermal Free Energies -1962.018829 Eh

Spin

S^2

S**2 before annihilation = 2.0130

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7589 -3.8540 0.9071 4.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9834 -230.1766 -234.3475 5.6937 1.0371 2.1293

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