GENERAL INFO

Title: /S2_triplet/S2_triplet_opt s2_3ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3380
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -1217.86175039 Eh

Spin

S^2

S**2 before annihilation = 2.0312

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5789 0.8523 2.6369 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0409 -95.2881 -71.9383 3.4238 4.9322 -0.6236

JOB |

Energies

Energy Value Units
SCF Done: -1217.86175039 Eh
Zero-point correction 0.121808 Eh
Thermal correction to Energy 0.132910 Eh
Thermal correction to Enthalpy 0.133854 Eh
Thermal correction to Gibbs Free Energy 0.080925 Eh
Sum of electronic and zero-point Energies -1217.739942 Eh
Sum of electronic and thermal Energies -1217.728841 Eh
Sum of electronic and thermal Enthalpies -1217.727897 Eh
Sum of electronic and thermal Free Energies -1217.780826 Eh

Spin

S^2

S**2 before annihilation = 2.0312

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5789 0.8523 2.6369 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0409 -95.2881 -71.9383 3.4238 4.9322 -0.6236

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