GENERAL INFO

Title: Ta_Sulfido_E
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1090
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C27H38S2Ta2
Calculation type: Geometry optimization Minimum
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: -1962.53143922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0808 -0.2159 1.2598 4.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4077 -225.1603 -234.0327 7.0605 3.3155 4.7000

JOB |

Energies

Energy Value Units
SCF Done: -1962.53143922 Eh
Zero-point correction 0.574527 Eh
Thermal correction to Energy 0.613278 Eh
Thermal correction to Enthalpy 0.614222 Eh
Thermal correction to Gibbs Free Energy 0.502122 Eh
Sum of electronic and zero-point Energies -1961.956912 Eh
Sum of electronic and thermal Energies -1961.918161 Eh
Sum of electronic and thermal Enthalpies -1961.917217 Eh
Sum of electronic and thermal Free Energies -1962.029318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0808 -0.2158 1.2598 4.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4080 -225.1604 -234.0327 7.0606 3.3155 4.6999

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