GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp 1ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3481
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: -3606.91724509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7874 -2.5403 2.2967 6.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7061 -158.0407 -154.1215 -3.9726 1.2488 -7.8171

JOB |

Energies

Energy Value Units
SCF Done: -3606.91724509 Eh
Zero-point correction 0.133216 Eh
Thermal correction to Energy 0.153735 Eh
Thermal correction to Enthalpy 0.154679 Eh
Thermal correction to Gibbs Free Energy 0.078304 Eh
Sum of electronic and zero-point Energies -3606.784029 Eh
Sum of electronic and thermal Energies -3606.763510 Eh
Sum of electronic and thermal Enthalpies -3606.762566 Eh
Sum of electronic and thermal Free Energies -3606.838941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7874 -2.5403 2.2967 6.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7062 -158.0407 -154.1215 -3.9726 1.2488 -7.8171

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