GENERAL INFO

Title: ebe_1e-N-co2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88283
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C19H12N2O6S3
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: -1 2

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: -2486.40286355 Eh

Spin

S^2

S**2 before annihilation = 0.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.1075 -19.1796 9.8718 33.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5767 -265.4932 -169.8463 -96.1507 72.9025 59.0642

JOB |

Energies

Energy Value Units
SCF Done: -2486.40286355 Eh
Zero-point correction 0.290604 Eh
Thermal correction to Energy 0.315021 Eh
Thermal correction to Enthalpy 0.315965 Eh
Thermal correction to Gibbs Free Energy 0.233038 Eh
Sum of electronic and zero-point Energies -2486.112260 Eh
Sum of electronic and thermal Energies -2486.087843 Eh
Sum of electronic and thermal Enthalpies -2486.086898 Eh
Sum of electronic and thermal Free Energies -2486.169825 Eh

Spin

S^2

S**2 before annihilation = 0.7813

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.1075 -19.1796 9.8718 33.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5767 -265.4932 -169.8463 -96.1507 72.9025 59.0642

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