GENERAL INFO

Title: Ta_Sulfido_TSD7
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1092
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C27H38S2Ta2
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: -1962.53810242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2924 -1.2110 1.3465 2.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4343 -233.7840 -237.3802 -3.2437 4.2375 3.0676

JOB |

Energies

Energy Value Units
SCF Done: -1962.53810242 Eh
Zero-point correction 0.581811 Eh
Thermal correction to Energy 0.618367 Eh
Thermal correction to Enthalpy 0.619311 Eh
Thermal correction to Gibbs Free Energy 0.517415 Eh
Sum of electronic and zero-point Energies -1961.956292 Eh
Sum of electronic and thermal Energies -1961.919736 Eh
Sum of electronic and thermal Enthalpies -1961.918792 Eh
Sum of electronic and thermal Free Energies -1962.020687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2924 -1.2110 1.3466 2.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4345 -233.7843 -237.3803 -3.2438 4.2374 3.0676

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