GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp ts3n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3470
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: -3606.95139578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.1833 2.1878 3.9317 22.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0781 -154.5746 -159.3694 11.3993 -1.0997 8.5725

JOB |

Energies

Energy Value Units
SCF Done: -3606.95139578 Eh
Zero-point correction 0.135096 Eh
Thermal correction to Energy 0.155147 Eh
Thermal correction to Enthalpy 0.156092 Eh
Thermal correction to Gibbs Free Energy 0.082574 Eh
Sum of electronic and zero-point Energies -3606.816300 Eh
Sum of electronic and thermal Energies -3606.796248 Eh
Sum of electronic and thermal Enthalpies -3606.795304 Eh
Sum of electronic and thermal Free Energies -3606.868822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.1833 2.1878 3.9317 22.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0781 -154.5746 -159.3694 11.3993 -1.0997 8.5725

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