GENERAL INFO

Title: Ta_Sulfido_TSAB
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1104
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C34H46S2Ta2
Calculation type: Geometry optimization TS
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: -2233.79583309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2987 0.5035 0.5361 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2148 -268.8049 -274.3550 -10.4000 1.0524 3.4224

JOB |

Energies

Energy Value Units
SCF Done: -2233.79583309 Eh
Zero-point correction 0.706521 Eh
Thermal correction to Energy 0.751298 Eh
Thermal correction to Enthalpy 0.752243 Eh
Thermal correction to Gibbs Free Energy 0.628946 Eh
Sum of electronic and zero-point Energies -2233.089313 Eh
Sum of electronic and thermal Energies -2233.044535 Eh
Sum of electronic and thermal Enthalpies -2233.043590 Eh
Sum of electronic and thermal Free Energies -2233.166887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2987 0.5035 0.5361 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2149 -268.8049 -274.3551 -10.4000 1.0523 3.4223

Report data Creative Commons License
This HTML file Creative Commons License