GENERAL INFO

Title: /S2_triplet/S2_triplet_opt s2_3ts2o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3379
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: -1217.87767244 Eh

Spin

S^2

S**2 before annihilation = 2.0406

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9590 -2.6570 2.8481 6.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1380 -94.0161 -76.8839 -2.1290 7.1450 -1.6027

JOB |

Energies

Energy Value Units
SCF Done: -1217.87767244 Eh
Zero-point correction 0.122984 Eh
Thermal correction to Energy 0.133914 Eh
Thermal correction to Enthalpy 0.134858 Eh
Thermal correction to Gibbs Free Energy 0.081808 Eh
Sum of electronic and zero-point Energies -1217.754689 Eh
Sum of electronic and thermal Energies -1217.743759 Eh
Sum of electronic and thermal Enthalpies -1217.742815 Eh
Sum of electronic and thermal Free Energies -1217.795865 Eh

Spin

S^2

S**2 before annihilation = 2.0406

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9590 -2.6570 2.8481 6.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1380 -94.0161 -76.8839 -2.1290 7.1450 -1.6027

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