GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s3h
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3402
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: HS3
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: -1 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: -1195.24483394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1362 0.4293 1.2743 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3561 -46.2495 -44.0064 2.9586 -2.3574 -1.3399

JOB |

Energies

Energy Value Units
SCF Done: -1195.24483394 Eh
Zero-point correction 0.011290 Eh
Thermal correction to Energy 0.015649 Eh
Thermal correction to Enthalpy 0.016593 Eh
Thermal correction to Gibbs Free Energy -0.016870 Eh
Sum of electronic and zero-point Energies -1195.233544 Eh
Sum of electronic and thermal Energies -1195.229185 Eh
Sum of electronic and thermal Enthalpies -1195.228241 Eh
Sum of electronic and thermal Free Energies -1195.261704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1362 0.4293 1.2743 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3561 -46.2495 -44.0064 2.9586 -2.3574 -1.3399

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