GENERAL INFO

Title: /neutral_SPh 35_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275290
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: -1282.84444476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5541 3.4993 -1.1872 5.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3705 -129.9541 -145.5886 1.8315 -2.5188 -5.0027

JOB |

Energies

Energy Value Units
SCF Done: -1282.84444476 Eh
Zero-point correction 0.343860 Eh
Thermal correction to Energy 0.364832 Eh
Thermal correction to Enthalpy 0.365776 Eh
Thermal correction to Gibbs Free Energy 0.293809 Eh
Sum of electronic and zero-point Energies -1282.500585 Eh
Sum of electronic and thermal Energies -1282.479613 Eh
Sum of electronic and thermal Enthalpies -1282.478668 Eh
Sum of electronic and thermal Free Energies -1282.550636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5541 3.4993 -1.1872 5.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3705 -129.9541 -145.5886 1.8315 -2.5188 -5.0027

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