GENERAL INFO

Title: ebe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88281
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C18H12N2O4S3
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: -2297.75802968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7924 -4.4748 -6.4528 8.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5354 -179.7375 -86.2426 -14.2300 -5.5916 27.8158

JOB |

Energies

Energy Value Units
SCF Done: -2297.75802968 Eh
Zero-point correction 0.278891 Eh
Thermal correction to Energy 0.300039 Eh
Thermal correction to Enthalpy 0.300983 Eh
Thermal correction to Gibbs Free Energy 0.226063 Eh
Sum of electronic and zero-point Energies -2297.479139 Eh
Sum of electronic and thermal Energies -2297.457990 Eh
Sum of electronic and thermal Enthalpies -2297.457046 Eh
Sum of electronic and thermal Free Energies -2297.531967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7924 -4.4748 -6.4528 8.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5353 -179.7375 -86.2426 -14.2300 -5.5916 27.8158

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