GENERAL INFO

Title: /S3H/S3H_opt ts_h3_1ts2o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3367
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: -1616.82622375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1224 0.6968 -0.8287 7.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4933 -103.8492 -107.2909 0.6328 4.2699 -2.9469

JOB |

Energies

Energy Value Units
SCF Done: -1616.82622375 Eh
Zero-point correction 0.133368 Eh
Thermal correction to Energy 0.146111 Eh
Thermal correction to Enthalpy 0.147056 Eh
Thermal correction to Gibbs Free Energy 0.092110 Eh
Sum of electronic and zero-point Energies -1616.692856 Eh
Sum of electronic and thermal Energies -1616.680112 Eh
Sum of electronic and thermal Enthalpies -1616.679168 Eh
Sum of electronic and thermal Free Energies -1616.734114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1224 0.6968 -0.8287 7.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4933 -103.8492 -107.2909 0.6328 4.2699 -2.9469

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