GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion35 35_anion_C_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275220
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: -1282.32618246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9485 6.1715 -3.6391 8.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8153 -150.6968 -165.2669 -14.3754 3.8979 3.3917

JOB |

Energies

Energy Value Units
SCF Done: -1282.32618246 Eh
Zero-point correction 0.330342 Eh
Thermal correction to Energy 0.350652 Eh
Thermal correction to Enthalpy 0.351596 Eh
Thermal correction to Gibbs Free Energy 0.283268 Eh
Sum of electronic and zero-point Energies -1281.995840 Eh
Sum of electronic and thermal Energies -1281.975531 Eh
Sum of electronic and thermal Enthalpies -1281.974586 Eh
Sum of electronic and thermal Free Energies -1282.042914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9485 6.1715 -3.6391 8.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8154 -150.6968 -165.2669 -14.3754 3.8979 3.3917

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