GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s3_open
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3412
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S3
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: -2 1

Full point group
Full point group CS NOp 2

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: -1194.74916965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 1.9576 -0.0000 1.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9666 -51.1648 -50.1664 -0.0069 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1194.74916965 Eh
Zero-point correction 0.002684 Eh
Thermal correction to Energy 0.006531 Eh
Thermal correction to Enthalpy 0.007475 Eh
Thermal correction to Gibbs Free Energy -0.025133 Eh
Sum of electronic and zero-point Energies -1194.746485 Eh
Sum of electronic and thermal Energies -1194.742638 Eh
Sum of electronic and thermal Enthalpies -1194.741694 Eh
Sum of electronic and thermal Free Energies -1194.774303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 1.9576 -0.0000 1.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9666 -51.1648 -50.1664 -0.0069 -0.0000 0.0000

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