GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion35 35_anion_TS2_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275213
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: -1282.31700408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4352 4.2713 -2.0990 8.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6515 -150.7082 -163.0870 -11.6136 1.6092 3.4126

JOB |

Energies

Energy Value Units
SCF Done: -1282.31700408 Eh
Zero-point correction 0.328095 Eh
Thermal correction to Energy 0.348749 Eh
Thermal correction to Enthalpy 0.349693 Eh
Thermal correction to Gibbs Free Energy 0.279254 Eh
Sum of electronic and zero-point Energies -1281.988909 Eh
Sum of electronic and thermal Energies -1281.968255 Eh
Sum of electronic and thermal Enthalpies -1281.967311 Eh
Sum of electronic and thermal Free Energies -1282.037750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4352 4.2713 -2.0990 8.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6515 -150.7082 -163.0870 -11.6136 1.6092 3.4126

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