GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp int2o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3475
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: -3606.95062437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5794 3.9311 -1.3606 16.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4611 -164.2498 -159.7121 -11.7650 -13.1715 -4.8560

JOB |

Energies

Energy Value Units
SCF Done: -3606.95062437 Eh
Zero-point correction 0.137028 Eh
Thermal correction to Energy 0.156927 Eh
Thermal correction to Enthalpy 0.157871 Eh
Thermal correction to Gibbs Free Energy 0.085332 Eh
Sum of electronic and zero-point Energies -3606.813597 Eh
Sum of electronic and thermal Energies -3606.793698 Eh
Sum of electronic and thermal Enthalpies -3606.792753 Eh
Sum of electronic and thermal Free Energies -3606.865293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5794 3.9311 -1.3606 16.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4611 -164.2498 -159.7121 -11.7650 -13.1715 -4.8560

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