GENERAL INFO

Title: Ta_Sulfido_TSBC_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1101
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

Full point group
Full point group C1 NOp 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: -1962.50460086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3658 -0.8825 2.8498 6.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5147 -234.1643 -233.8877 -5.3260 -1.2987 -0.9079

JOB |

Energies

Energy Value Units
SCF Done: -1962.50460086 Eh
Zero-point correction 0.576881 Eh
Thermal correction to Energy 0.615289 Eh
Thermal correction to Enthalpy 0.616233 Eh
Thermal correction to Gibbs Free Energy 0.506471 Eh
Sum of electronic and zero-point Energies -1961.927720 Eh
Sum of electronic and thermal Energies -1961.889312 Eh
Sum of electronic and thermal Enthalpies -1961.888368 Eh
Sum of electronic and thermal Free Energies -1961.998130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3658 -0.8825 2.8498 6.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5147 -234.1642 -233.8877 -5.3260 -1.2987 -0.9079

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