GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp 1ts1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3480
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: -3606.90681446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1405 1.5401 -0.8892 11.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7178 -170.3350 -156.3032 -4.8894 -1.6402 -3.6196

JOB |

Energies

Energy Value Units
SCF Done: -3606.90681446 Eh
Zero-point correction 0.133671 Eh
Thermal correction to Energy 0.153888 Eh
Thermal correction to Enthalpy 0.154833 Eh
Thermal correction to Gibbs Free Energy 0.080862 Eh
Sum of electronic and zero-point Energies -3606.773143 Eh
Sum of electronic and thermal Energies -3606.752926 Eh
Sum of electronic and thermal Enthalpies -3606.751982 Eh
Sum of electronic and thermal Free Energies -3606.825952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1405 1.5401 -0.8892 11.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7178 -170.3350 -156.3032 -4.8894 -1.6402 -3.6196

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