GENERAL INFO

Title: /Outersphere_SET 35_radical_cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315023
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H10O2S
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 DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -934.614950915 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5467 -0.0060 -7.6597 9.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5546 -69.9044 -78.4424 -0.0196 -9.7791 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -934.614950915 Eh
Zero-point correction 0.177782 Eh
Thermal correction to Energy 0.188425 Eh
Thermal correction to Enthalpy 0.189369 Eh
Thermal correction to Gibbs Free Energy 0.139660 Eh
Sum of electronic and zero-point Energies -934.437169 Eh
Sum of electronic and thermal Energies -934.426526 Eh
Sum of electronic and thermal Enthalpies -934.425582 Eh
Sum of electronic and thermal Free Energies -934.475291 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5467 -0.0060 -7.6597 9.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5546 -69.9045 -78.4424 -0.0196 -9.7791 0.0077

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