GENERAL INFO

Title: eqe_1e_n-coo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88276
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C21H14N2O6S2
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: -2165.62417512 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.6450 -19.9223 16.3199 35.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3466 -262.4932 -221.3889 -92.6729 100.0142 92.2009

JOB |

Energies

Energy Value Units
SCF Done: -2165.62417512 Eh
Zero-point correction 0.323714 Eh
Thermal correction to Energy 0.348402 Eh
Thermal correction to Enthalpy 0.349346 Eh
Thermal correction to Gibbs Free Energy 0.266314 Eh
Sum of electronic and zero-point Energies -2165.300461 Eh
Sum of electronic and thermal Energies -2165.275773 Eh
Sum of electronic and thermal Enthalpies -2165.274829 Eh
Sum of electronic and thermal Free Energies -2165.357861 Eh

Spin

S^2

S**2 before annihilation = 0.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.6450 -19.9223 16.3199 35.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3466 -262.4932 -221.3889 -92.6729 100.0142 92.2009

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