GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp 1int1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3482
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: -3606.94918634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1050 -8.4571 -0.2914 20.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8219 -188.5299 -157.3970 23.1496 -1.0834 7.7155

JOB |

Energies

Energy Value Units
SCF Done: -3606.94918634 Eh
Zero-point correction 0.135869 Eh
Thermal correction to Energy 0.156611 Eh
Thermal correction to Enthalpy 0.157555 Eh
Thermal correction to Gibbs Free Energy 0.081264 Eh
Sum of electronic and zero-point Energies -3606.813317 Eh
Sum of electronic and thermal Energies -3606.792575 Eh
Sum of electronic and thermal Enthalpies -3606.791631 Eh
Sum of electronic and thermal Free Energies -3606.867922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1050 -8.4571 -0.2914 20.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8219 -188.5299 -157.3970 23.1496 -1.0834 7.7155

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