GENERAL INFO

Title: Ta_Sulfido_F
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1088
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: -1962.53042343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3599 3.3346 3.5981 6.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5072 -227.1488 -231.0750 -0.4261 -1.4512 5.5515

JOB |

Energies

Energy Value Units
SCF Done: -1962.53042343 Eh
Zero-point correction 0.575407 Eh
Thermal correction to Energy 0.613648 Eh
Thermal correction to Enthalpy 0.614592 Eh
Thermal correction to Gibbs Free Energy 0.505462 Eh
Sum of electronic and zero-point Energies -1961.955017 Eh
Sum of electronic and thermal Energies -1961.916775 Eh
Sum of electronic and thermal Enthalpies -1961.915831 Eh
Sum of electronic and thermal Free Energies -1962.024962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3599 3.3346 3.5981 6.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5072 -227.1488 -231.0749 -0.4261 -1.4512 5.5515

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