GENERAL INFO

Title: /anion_SPh 40_anion_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275248
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H19O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1282.29909494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8955 -15.2675 5.8409 16.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3567 -193.0919 -174.3465 -5.8136 7.7045 24.7888

JOB |

Energies

Energy Value Units
SCF Done: -1282.29909494 Eh
Zero-point correction 0.329909 Eh
Thermal correction to Energy 0.350317 Eh
Thermal correction to Enthalpy 0.351262 Eh
Thermal correction to Gibbs Free Energy 0.281873 Eh
Sum of electronic and zero-point Energies -1281.969186 Eh
Sum of electronic and thermal Energies -1281.948777 Eh
Sum of electronic and thermal Enthalpies -1281.947833 Eh
Sum of electronic and thermal Free Energies -1282.017222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8955 -15.2675 5.8409 16.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3567 -193.0919 -174.3464 -5.8136 7.7046 24.7889

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