GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp 4_n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3477
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS2
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: -1218.00227936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3675 -0.7305 -0.1411 6.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3435 -78.6365 -84.7020 7.2531 1.6614 -3.9171

JOB |

Energies

Energy Value Units
SCF Done: -1218.00227936 Eh
Zero-point correction 0.127295 Eh
Thermal correction to Energy 0.137259 Eh
Thermal correction to Enthalpy 0.138203 Eh
Thermal correction to Gibbs Free Energy 0.090344 Eh
Sum of electronic and zero-point Energies -1217.874984 Eh
Sum of electronic and thermal Energies -1217.865021 Eh
Sum of electronic and thermal Enthalpies -1217.864076 Eh
Sum of electronic and thermal Free Energies -1217.911935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3675 -0.7305 -0.1411 6.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3435 -78.6365 -84.7020 7.2531 1.6614 -3.9171

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