GENERAL INFO

Title: ebe_2e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88280
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: -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: -2297.93657489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.3267 -26.8421 34.5334 52.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9470 -259.6025 -302.4569 -67.5952 115.5373 101.2749

JOB |

Energies

Energy Value Units
SCF Done: -2297.93657489 Eh
Zero-point correction 0.273641 Eh
Thermal correction to Energy 0.295431 Eh
Thermal correction to Enthalpy 0.296375 Eh
Thermal correction to Gibbs Free Energy 0.221705 Eh
Sum of electronic and zero-point Energies -2297.662934 Eh
Sum of electronic and thermal Energies -2297.641144 Eh
Sum of electronic and thermal Enthalpies -2297.640200 Eh
Sum of electronic and thermal Free Energies -2297.714870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.3267 -26.8421 34.5334 52.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9470 -259.6025 -302.4569 -67.5952 115.5373 101.2749

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