GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp ts2n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3472
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: -3606.95307764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0762 10.5578 4.2093 20.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3731 -161.0138 -168.3783 17.4930 7.3764 -7.2614

JOB |

Energies

Energy Value Units
SCF Done: -3606.95307764 Eh
Zero-point correction 0.135420 Eh
Thermal correction to Energy 0.155291 Eh
Thermal correction to Enthalpy 0.156235 Eh
Thermal correction to Gibbs Free Energy 0.083313 Eh
Sum of electronic and zero-point Energies -3606.817658 Eh
Sum of electronic and thermal Energies -3606.797787 Eh
Sum of electronic and thermal Enthalpies -3606.796843 Eh
Sum of electronic and thermal Free Energies -3606.869764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0762 10.5578 4.2093 20.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3731 -161.0138 -168.3783 17.4930 7.3764 -7.2614

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