GENERAL INFO

Title: Ta_Sulfido_C
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1100
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: -1962.56996278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7020 -2.3791 1.3383 3.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8386 -231.6632 -233.3937 6.2073 1.5280 -0.4260

JOB |

Energies

Energy Value Units
SCF Done: -1962.56996278 Eh
Zero-point correction 0.578614 Eh
Thermal correction to Energy 0.617226 Eh
Thermal correction to Enthalpy 0.618170 Eh
Thermal correction to Gibbs Free Energy 0.507582 Eh
Sum of electronic and zero-point Energies -1961.991349 Eh
Sum of electronic and thermal Energies -1961.952737 Eh
Sum of electronic and thermal Enthalpies -1961.951793 Eh
Sum of electronic and thermal Free Energies -1962.062381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7020 -2.3791 1.3383 3.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8386 -231.6633 -233.3937 6.2073 1.5280 -0.4260

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