GENERAL INFO

Title: eqe_1e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88277
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C20H14N2O4S2
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: -1977.07767530 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3914 -15.4797 14.6243 26.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8734 -216.9619 -194.7158 -38.4590 56.6167 67.7594

JOB |

Energies

Energy Value Units
SCF Done: -1977.07767530 Eh
Zero-point correction 0.308705 Eh
Thermal correction to Energy 0.330521 Eh
Thermal correction to Enthalpy 0.331465 Eh
Thermal correction to Gibbs Free Energy 0.255254 Eh
Sum of electronic and zero-point Energies -1976.768971 Eh
Sum of electronic and thermal Energies -1976.747155 Eh
Sum of electronic and thermal Enthalpies -1976.746210 Eh
Sum of electronic and thermal Free Energies -1976.822421 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3914 -15.4797 14.6243 26.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8733 -216.9620 -194.7158 -38.4591 56.6166 67.7594

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