GENERAL INFO

Title: /neutral_SPh 37_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275286
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H20O2S
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: 0 1

Full point group
Full point group C1 NOp 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: -1282.84847873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6246 -4.4744 2.9789 9.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6495 -137.5152 -133.2398 0.2865 8.4811 -4.9014

JOB |

Energies

Energy Value Units
SCF Done: -1282.84847873 Eh
Zero-point correction 0.344754 Eh
Thermal correction to Energy 0.365440 Eh
Thermal correction to Enthalpy 0.366385 Eh
Thermal correction to Gibbs Free Energy 0.295057 Eh
Sum of electronic and zero-point Energies -1282.503725 Eh
Sum of electronic and thermal Energies -1282.483038 Eh
Sum of electronic and thermal Enthalpies -1282.482094 Eh
Sum of electronic and thermal Free Energies -1282.553421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6246 -4.4744 2.9789 9.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6495 -137.5152 -133.2398 0.2865 8.4811 -4.9014

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