GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion35 35_anion_TS3_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275211
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: -1282.30760636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4765 6.3500 0.3815 7.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9741 -153.1975 -164.7662 13.4038 1.7704 -3.0287

JOB |

Energies

Energy Value Units
SCF Done: -1282.30760636 Eh
Zero-point correction 0.328786 Eh
Thermal correction to Energy 0.349060 Eh
Thermal correction to Enthalpy 0.350004 Eh
Thermal correction to Gibbs Free Energy 0.281049 Eh
Sum of electronic and zero-point Energies -1281.978820 Eh
Sum of electronic and thermal Energies -1281.958546 Eh
Sum of electronic and thermal Enthalpies -1281.957602 Eh
Sum of electronic and thermal Free Energies -1282.026558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4765 6.3500 0.3815 7.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9742 -153.1975 -164.7663 13.4038 1.7704 -3.0287

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