GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion42 42_anion_IM_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275203
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: -1282.32594819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3083 5.0037 -5.1076 12.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0054 -144.0473 -152.7424 -4.6489 12.3883 11.1783

JOB |

Energies

Energy Value Units
SCF Done: -1282.32594819 Eh
Zero-point correction 0.329540 Eh
Thermal correction to Energy 0.350263 Eh
Thermal correction to Enthalpy 0.351208 Eh
Thermal correction to Gibbs Free Energy 0.281191 Eh
Sum of electronic and zero-point Energies -1281.996408 Eh
Sum of electronic and thermal Energies -1281.975685 Eh
Sum of electronic and thermal Enthalpies -1281.974741 Eh
Sum of electronic and thermal Free Energies -1282.044757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3083 5.0037 -5.1076 12.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0053 -144.0473 -152.7423 -4.6489 12.3883 11.1783

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