GENERAL INFO

Title: Ta_Sulfido_D
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1093
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: -1962.56717194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4529 -3.5353 -3.3841 6.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4245 -231.9510 -240.4759 -0.1796 6.8927 -3.5428

JOB |

Energies

Energy Value Units
SCF Done: -1962.56717194 Eh
Zero-point correction 0.581358 Eh
Thermal correction to Energy 0.618202 Eh
Thermal correction to Enthalpy 0.619146 Eh
Thermal correction to Gibbs Free Energy 0.515520 Eh
Sum of electronic and zero-point Energies -1961.985814 Eh
Sum of electronic and thermal Energies -1961.948970 Eh
Sum of electronic and thermal Enthalpies -1961.948026 Eh
Sum of electronic and thermal Free Energies -1962.051652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4529 -3.5353 -3.3841 6.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4245 -231.9510 -240.4760 -0.1796 6.8927 -3.5428

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