GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s5_open
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3414
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S5
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: -1991.12093848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1349 -6.1308 -0.3529 6.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6576 -87.6181 -77.1432 -0.2093 0.2839 0.0480

JOB |

Energies

Energy Value Units
SCF Done: -1991.12093848 Eh
Zero-point correction 0.006102 Eh
Thermal correction to Energy 0.013104 Eh
Thermal correction to Enthalpy 0.014048 Eh
Thermal correction to Gibbs Free Energy -0.027678 Eh
Sum of electronic and zero-point Energies -1991.114837 Eh
Sum of electronic and thermal Energies -1991.107834 Eh
Sum of electronic and thermal Enthalpies -1991.106890 Eh
Sum of electronic and thermal Free Energies -1991.148617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1349 -6.1308 -0.3529 6.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6576 -87.6181 -77.1432 -0.2093 0.2839 0.0480

Report data Creative Commons License
This HTML file Creative Commons License