GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s2h
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3401
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: HS2
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 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: -797.065076750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3554 -3.3263 0.0000 3.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7665 -36.1376 -33.2456 1.7331 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -797.065076750 Eh
Zero-point correction 0.009112 Eh
Thermal correction to Energy 0.012241 Eh
Thermal correction to Enthalpy 0.013185 Eh
Thermal correction to Gibbs Free Energy -0.015304 Eh
Sum of electronic and zero-point Energies -797.055965 Eh
Sum of electronic and thermal Energies -797.052836 Eh
Sum of electronic and thermal Enthalpies -797.051891 Eh
Sum of electronic and thermal Free Energies -797.080381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3554 -3.3263 0.0000 3.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7665 -36.1376 -33.2456 1.7331 -0.0000 0.0000

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