GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s4h
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3400
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: HS4
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: -1593.42210462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3115 0.4977 0.1659 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4247 -58.0570 -59.4996 -6.3188 1.9054 -1.3325

JOB |

Energies

Energy Value Units
SCF Done: -1593.42210462 Eh
Zero-point correction 0.013136 Eh
Thermal correction to Energy 0.019074 Eh
Thermal correction to Enthalpy 0.020019 Eh
Thermal correction to Gibbs Free Energy -0.018251 Eh
Sum of electronic and zero-point Energies -1593.408968 Eh
Sum of electronic and thermal Energies -1593.403030 Eh
Sum of electronic and thermal Enthalpies -1593.402086 Eh
Sum of electronic and thermal Free Energies -1593.440356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3115 0.4977 0.1659 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4247 -58.0570 -59.4996 -6.3188 1.9054 -1.3325

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