GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s4_open
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3413
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: -2 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: -1592.94013765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 3.7246 -0.0000 3.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5411 -67.8108 -63.8965 0.0004 -2.3625 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1592.94013765 Eh
Zero-point correction 0.004490 Eh
Thermal correction to Energy 0.009842 Eh
Thermal correction to Enthalpy 0.010786 Eh
Thermal correction to Gibbs Free Energy -0.026226 Eh
Sum of electronic and zero-point Energies -1592.935648 Eh
Sum of electronic and thermal Energies -1592.930295 Eh
Sum of electronic and thermal Enthalpies -1592.929351 Eh
Sum of electronic and thermal Free Energies -1592.966363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 3.7246 -0.0000 3.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5411 -67.8108 -63.8965 0.0004 -2.3625 -0.0000

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