GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion42 42_anion_TS1_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275200
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H19O2S
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1282.29280591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2639 -5.3711 -0.8538 11.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7430 -152.6016 -151.3724 -19.6775 7.4398 -0.4613

JOB |

Energies

Energy Value Units
SCF Done: -1282.29280591 Eh
Zero-point correction 0.328149 Eh
Thermal correction to Energy 0.348679 Eh
Thermal correction to Enthalpy 0.349623 Eh
Thermal correction to Gibbs Free Energy 0.279079 Eh
Sum of electronic and zero-point Energies -1281.964657 Eh
Sum of electronic and thermal Energies -1281.944127 Eh
Sum of electronic and thermal Enthalpies -1281.943183 Eh
Sum of electronic and thermal Free Energies -1282.013726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2639 -5.3711 -0.8538 11.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7430 -152.6016 -151.3724 -19.6775 7.4398 -0.4613

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