GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion35 35_anion_TS4_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275209
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H19O2S
Calculation type: Geometry optimization TS
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

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: -1282.28697055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6832 -3.7141 -2.7084 13.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6401 -147.1454 -152.8159 -20.6406 -1.1210 2.6949

JOB |

Energies

Energy Value Units
SCF Done: -1282.28697055 Eh
Zero-point correction 0.327875 Eh
Thermal correction to Energy 0.348290 Eh
Thermal correction to Enthalpy 0.349235 Eh
Thermal correction to Gibbs Free Energy 0.279637 Eh
Sum of electronic and zero-point Energies -1281.959096 Eh
Sum of electronic and thermal Energies -1281.938680 Eh
Sum of electronic and thermal Enthalpies -1281.937736 Eh
Sum of electronic and thermal Free Energies -1282.007334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6832 -3.7141 -2.7084 13.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6401 -147.1455 -152.8159 -20.6406 -1.1210 2.6949

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