GENERAL INFO

Title: /S9H/S9H_opt ts_f9_1ts2o_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3275
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H7OS9
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: -4005.86343169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5587 8.2566 3.5193 15.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4154 -186.0901 -186.4720 20.7993 12.5332 -5.1174

JOB |

Energies

Energy Value Units
SCF Done: -4005.86343169 Eh
Zero-point correction 0.142918 Eh
Thermal correction to Energy 0.165843 Eh
Thermal correction to Enthalpy 0.166787 Eh
Thermal correction to Gibbs Free Energy 0.081943 Eh
Sum of electronic and zero-point Energies -4005.720514 Eh
Sum of electronic and thermal Energies -4005.697589 Eh
Sum of electronic and thermal Enthalpies -4005.696645 Eh
Sum of electronic and thermal Free Energies -4005.781489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5587 8.2566 3.5193 15.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4154 -186.0901 -186.4720 20.7993 12.5332 -5.1174

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