GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion42 42_anion_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275205
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H19O2S
Calculation type: Geometry optimization Minimum
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: -1282.30994719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5885 1.4368 -1.9703 15.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3082 -146.9126 -148.1179 4.8844 4.8581 6.2510

JOB |

Energies

Energy Value Units
SCF Done: -1282.30994719 Eh
Zero-point correction 0.330019 Eh
Thermal correction to Energy 0.350607 Eh
Thermal correction to Enthalpy 0.351551 Eh
Thermal correction to Gibbs Free Energy 0.281452 Eh
Sum of electronic and zero-point Energies -1281.979928 Eh
Sum of electronic and thermal Energies -1281.959340 Eh
Sum of electronic and thermal Enthalpies -1281.958396 Eh
Sum of electronic and thermal Free Energies -1282.028495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5885 1.4368 -1.9703 15.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3081 -146.9126 -148.1179 4.8844 4.8580 6.2510

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