GENERAL INFO

Title: Ta_Sulfido_BP
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1095
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: -1962.57631119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -2.5706 -0.0643 2.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3142 -237.5408 -233.2175 -1.2850 0.7542 0.8266

JOB |

Energies

Energy Value Units
SCF Done: -1962.57631119 Eh
Zero-point correction 0.578063 Eh
Thermal correction to Energy 0.616782 Eh
Thermal correction to Enthalpy 0.617727 Eh
Thermal correction to Gibbs Free Energy 0.507737 Eh
Sum of electronic and zero-point Energies -1961.998248 Eh
Sum of electronic and thermal Energies -1961.959529 Eh
Sum of electronic and thermal Enthalpies -1961.958585 Eh
Sum of electronic and thermal Free Energies -1962.068575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -2.5706 -0.0644 2.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3141 -237.5408 -233.2174 -1.2850 0.7542 0.8266

Report data Creative Commons License
This HTML file Creative Commons License