GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3406
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S4
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: 0 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: -1592.61745063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6084 -49.6084 -55.1282 0.0000 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1592.61745063 Eh
Zero-point correction 0.005541 Eh
Thermal correction to Energy 0.010303 Eh
Thermal correction to Enthalpy 0.011247 Eh
Thermal correction to Gibbs Free Energy -0.023845 Eh
Sum of electronic and zero-point Energies -1592.611910 Eh
Sum of electronic and thermal Energies -1592.607148 Eh
Sum of electronic and thermal Enthalpies -1592.606204 Eh
Sum of electronic and thermal Free Energies -1592.641296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6084 -49.6084 -55.1282 0.0000 -0.0003 0.0002

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