GENERAL INFO

Title: /S3H/S3H_opt ts_h3_1ts4oa_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3362
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H7OS3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1616.89182507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6246 -7.2555 -1.5536 9.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8997 -132.1901 -103.8609 -10.3987 4.6627 -6.5731

JOB |

Energies

Energy Value Units
SCF Done: -1616.89182507 Eh
Zero-point correction 0.135944 Eh
Thermal correction to Energy 0.147981 Eh
Thermal correction to Enthalpy 0.148925 Eh
Thermal correction to Gibbs Free Energy 0.095838 Eh
Sum of electronic and zero-point Energies -1616.755881 Eh
Sum of electronic and thermal Energies -1616.743845 Eh
Sum of electronic and thermal Enthalpies -1616.742900 Eh
Sum of electronic and thermal Free Energies -1616.795987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6246 -7.2555 -1.5536 9.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8997 -132.1901 -103.8609 -10.3987 4.6627 -6.5731

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