GENERAL INFO

Title: eqe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88273
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C20H14N2O4S2
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

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: -1976.98094913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3053 -3.3199 -4.6665 5.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8769 -172.0397 -96.2641 -5.7390 -1.4239 30.4804

JOB |

Energies

Energy Value Units
SCF Done: -1976.98094913 Eh
Zero-point correction 0.312122 Eh
Thermal correction to Energy 0.333696 Eh
Thermal correction to Enthalpy 0.334640 Eh
Thermal correction to Gibbs Free Energy 0.259024 Eh
Sum of electronic and zero-point Energies -1976.668827 Eh
Sum of electronic and thermal Energies -1976.647253 Eh
Sum of electronic and thermal Enthalpies -1976.646309 Eh
Sum of electronic and thermal Free Energies -1976.721926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 -3.3199 -4.6665 5.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8769 -172.0397 -96.2641 -5.7390 -1.4239 30.4804

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