GENERAL INFO

Title: Ta_Sulfido_C_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1097
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

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: -1962.56935141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3728 0.0235 1.7286 2.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9691 -232.1291 -236.5794 0.9154 1.6893 -0.2387

JOB |

Energies

Energy Value Units
SCF Done: -1962.56935141 Eh
Zero-point correction 0.580542 Eh
Thermal correction to Energy 0.617482 Eh
Thermal correction to Enthalpy 0.618426 Eh
Thermal correction to Gibbs Free Energy 0.516081 Eh
Sum of electronic and zero-point Energies -1961.988810 Eh
Sum of electronic and thermal Energies -1961.951869 Eh
Sum of electronic and thermal Enthalpies -1961.950925 Eh
Sum of electronic and thermal Free Energies -1962.053270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3728 0.0235 1.7286 2.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9690 -232.1290 -236.5793 0.9154 1.6893 -0.2386

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