GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp ts3o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3469
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS8
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: 0 1

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: -3606.94136830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9029 2.2413 3.3492 24.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4924 -155.8501 -157.2647 -4.1789 -5.4525 0.2062

JOB |

Energies

Energy Value Units
SCF Done: -3606.94136830 Eh
Zero-point correction 0.135536 Eh
Thermal correction to Energy 0.155551 Eh
Thermal correction to Enthalpy 0.156495 Eh
Thermal correction to Gibbs Free Energy 0.082669 Eh
Sum of electronic and zero-point Energies -3606.805833 Eh
Sum of electronic and thermal Energies -3606.785817 Eh
Sum of electronic and thermal Enthalpies -3606.784873 Eh
Sum of electronic and thermal Free Energies -3606.858699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9029 2.2413 3.3492 24.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4925 -155.8501 -157.2647 -4.1789 -5.4525 0.2062

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