GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp 3ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3484
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS8
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: -3606.88332525 Eh

Spin

S^2

S**2 before annihilation = 2.0336

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7592 -4.3313 -1.5578 5.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4768 -164.6493 -159.4176 -9.3333 -4.5868 -13.2431

JOB |

Energies

Energy Value Units
SCF Done: -3606.88332525 Eh
Zero-point correction 0.131802 Eh
Thermal correction to Energy 0.152974 Eh
Thermal correction to Enthalpy 0.153919 Eh
Thermal correction to Gibbs Free Energy 0.072594 Eh
Sum of electronic and zero-point Energies -3606.751523 Eh
Sum of electronic and thermal Energies -3606.730351 Eh
Sum of electronic and thermal Enthalpies -3606.729407 Eh
Sum of electronic and thermal Free Energies -3606.810732 Eh

Spin

S^2

S**2 before annihilation = 2.0336

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7592 -4.3313 -1.5578 5.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4768 -164.6493 -159.4176 -9.3333 -4.5868 -13.2431

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