GENERAL INFO

Title: /DDQ TS6B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228277
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C26H22BCl2N2O4S
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -2755.98048989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4846 3.5993 -11.0130 13.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7394 -232.4090 -275.3704 -5.4143 29.6921 0.0493

JOB |

Energies

Energy Value Units
SCF Done: -2755.98048989 Eh
Zero-point correction 0.431960 Eh
Thermal correction to Energy 0.464528 Eh
Thermal correction to Enthalpy 0.465472 Eh
Thermal correction to Gibbs Free Energy 0.369185 Eh
Sum of electronic and zero-point Energies -2755.548530 Eh
Sum of electronic and thermal Energies -2755.515962 Eh
Sum of electronic and thermal Enthalpies -2755.515018 Eh
Sum of electronic and thermal Free Energies -2755.611305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4846 3.5993 -11.0130 13.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7395 -232.4090 -275.3704 -5.4143 29.6922 0.0493

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