GENERAL INFO

Title: /S9/S9_opt s9_ts1o_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3284
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS9
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: -2 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: -4005.39753008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1752 -2.3425 -4.0523 16.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.4773 -214.2377 -199.3384 65.1657 -24.8535 3.7949

JOB |

Energies

Energy Value Units
SCF Done: -4005.39753008 Eh
Zero-point correction 0.134384 Eh
Thermal correction to Energy 0.156978 Eh
Thermal correction to Enthalpy 0.157922 Eh
Thermal correction to Gibbs Free Energy 0.073323 Eh
Sum of electronic and zero-point Energies -4005.263146 Eh
Sum of electronic and thermal Energies -4005.240552 Eh
Sum of electronic and thermal Enthalpies -4005.239608 Eh
Sum of electronic and thermal Free Energies -4005.324207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1752 -2.3425 -4.0523 16.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.4773 -214.2377 -199.3384 65.1657 -24.8535 3.7949

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