GENERAL INFO

Title: ebe_2e_Ncoo_Ncoo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88285
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C20H12N2O8S3
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: -2675.07409824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.2274 -41.2655 22.3262 64.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.3403 -402.3362 -224.4733 -184.2140 118.7376 109.7355

JOB |

Energies

Energy Value Units
SCF Done: -2675.07409824 Eh
Zero-point correction 0.305209 Eh
Thermal correction to Energy 0.332277 Eh
Thermal correction to Enthalpy 0.333221 Eh
Thermal correction to Gibbs Free Energy 0.245651 Eh
Sum of electronic and zero-point Energies -2674.768890 Eh
Sum of electronic and thermal Energies -2674.741821 Eh
Sum of electronic and thermal Enthalpies -2674.740877 Eh
Sum of electronic and thermal Free Energies -2674.828447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.2274 -41.2655 22.3262 64.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.3403 -402.3362 -224.4733 -184.2139 118.7377 109.7355

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