GENERAL INFO

Title: /neutral_SPh 41_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275277
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

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: -1282.85130331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4445 1.5589 -1.9932 6.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7075 -137.7174 -133.7594 -2.9570 -16.3417 -3.4318

JOB |

Energies

Energy Value Units
SCF Done: -1282.85130331 Eh
Zero-point correction 0.343642 Eh
Thermal correction to Energy 0.364863 Eh
Thermal correction to Enthalpy 0.365807 Eh
Thermal correction to Gibbs Free Energy 0.293019 Eh
Sum of electronic and zero-point Energies -1282.507661 Eh
Sum of electronic and thermal Energies -1282.486441 Eh
Sum of electronic and thermal Enthalpies -1282.485496 Eh
Sum of electronic and thermal Free Energies -1282.558284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4446 1.5589 -1.9932 6.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7075 -137.7174 -133.7594 -2.9570 -16.3417 -3.4318

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