GENERAL INFO

Title: /neutral_SPh 36_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275288
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: -1282.84722483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5768 -2.8298 -2.5142 6.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8309 -134.3070 -133.6769 -7.3216 2.1293 -5.1133

JOB |

Energies

Energy Value Units
SCF Done: -1282.84722483 Eh
Zero-point correction 0.344344 Eh
Thermal correction to Energy 0.365140 Eh
Thermal correction to Enthalpy 0.366084 Eh
Thermal correction to Gibbs Free Energy 0.294782 Eh
Sum of electronic and zero-point Energies -1282.502881 Eh
Sum of electronic and thermal Energies -1282.482085 Eh
Sum of electronic and thermal Enthalpies -1282.481141 Eh
Sum of electronic and thermal Free Energies -1282.552443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5768 -2.8298 -2.5142 6.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8309 -134.3069 -133.6769 -7.3215 2.1293 -5.1133

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