GENERAL INFO

Title: /reac_prod_actspec_cyc/opt 4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3425
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: -1218.00018452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5043 -4.3536 -1.0428 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3041 -79.9797 -84.4279 -2.4366 -0.6131 -4.0278

JOB |

Energies

Energy Value Units
SCF Done: -1218.00018452 Eh
Zero-point correction 0.127185 Eh
Thermal correction to Energy 0.137180 Eh
Thermal correction to Enthalpy 0.138125 Eh
Thermal correction to Gibbs Free Energy 0.089963 Eh
Sum of electronic and zero-point Energies -1217.873000 Eh
Sum of electronic and thermal Energies -1217.863004 Eh
Sum of electronic and thermal Enthalpies -1217.862060 Eh
Sum of electronic and thermal Free Energies -1217.910222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5043 -4.3536 -1.0428 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3041 -79.9797 -84.4279 -2.4366 -0.6131 -4.0278

Report data Creative Commons License
This HTML file Creative Commons License