GENERAL INFO

Title: eqe_2e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88274
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C20H14N2O4S2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1977.14114908 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.7909 -25.8389 36.6016 53.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.9363 -253.0562 -315.3932 -59.9368 121.9896 104.4355

JOB |

Energies

Energy Value Units
SCF Done: -1977.14114908 Eh
Zero-point correction 0.305858 Eh
Thermal correction to Energy 0.328001 Eh
Thermal correction to Enthalpy 0.328945 Eh
Thermal correction to Gibbs Free Energy 0.253574 Eh
Sum of electronic and zero-point Energies -1976.835292 Eh
Sum of electronic and thermal Energies -1976.813148 Eh
Sum of electronic and thermal Enthalpies -1976.812204 Eh
Sum of electronic and thermal Free Energies -1976.887575 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.7909 -25.8389 36.6016 53.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.9362 -253.0562 -315.3932 -59.9368 121.9896 104.4355

Report data Creative Commons License
This HTML file Creative Commons License