GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion35 35_anion_B_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275222
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H19O2S
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: -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: -1282.32059248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3947 2.7959 -0.0820 7.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6340 -151.0971 -160.6871 9.6310 -1.8415 -4.1229

JOB |

Energies

Energy Value Units
SCF Done: -1282.32059248 Eh
Zero-point correction 0.328500 Eh
Thermal correction to Energy 0.349772 Eh
Thermal correction to Enthalpy 0.350716 Eh
Thermal correction to Gibbs Free Energy 0.278084 Eh
Sum of electronic and zero-point Energies -1281.992092 Eh
Sum of electronic and thermal Energies -1281.970821 Eh
Sum of electronic and thermal Enthalpies -1281.969877 Eh
Sum of electronic and thermal Free Energies -1282.042508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3947 2.7959 -0.0820 7.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6340 -151.0971 -160.6871 9.6310 -1.8415 -4.1229

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