GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp int2n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3476
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS8
Calculation type: Geometry optimization Minimum
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: -3606.95801998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0184 3.2466 5.1862 17.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6761 -155.6885 -177.3317 11.4602 16.4066 -5.3616

JOB |

Energies

Energy Value Units
SCF Done: -3606.95801998 Eh
Zero-point correction 0.136939 Eh
Thermal correction to Energy 0.156887 Eh
Thermal correction to Enthalpy 0.157831 Eh
Thermal correction to Gibbs Free Energy 0.085118 Eh
Sum of electronic and zero-point Energies -3606.821081 Eh
Sum of electronic and thermal Energies -3606.801133 Eh
Sum of electronic and thermal Enthalpies -3606.800189 Eh
Sum of electronic and thermal Free Energies -3606.872902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0184 3.2466 5.1862 17.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6761 -155.6885 -177.3317 11.4602 16.4066 -5.3616

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