GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s5
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3399
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: ClS4
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: -2052.99200752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5970 3.8826 0.2267 7.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3198 -75.1796 -70.6487 6.4063 -0.2095 0.4824

JOB |

Energies

Energy Value Units
SCF Done: -2052.99200752 Eh
Zero-point correction 0.005945 Eh
Thermal correction to Energy 0.013050 Eh
Thermal correction to Enthalpy 0.013994 Eh
Thermal correction to Gibbs Free Energy -0.028169 Eh
Sum of electronic and zero-point Energies -2052.986063 Eh
Sum of electronic and thermal Energies -2052.978957 Eh
Sum of electronic and thermal Enthalpies -2052.978013 Eh
Sum of electronic and thermal Free Energies -2053.020177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5970 3.8826 0.2267 7.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3198 -75.1796 -70.6487 6.4063 -0.2095 0.4824

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