GENERAL INFO

Title: /DDQ TS5A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228280
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: -2755.88934875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8314 -9.7155 -1.6972 10.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9349 -253.2123 -249.6748 -16.9329 -0.9869 10.6375

JOB |

Energies

Energy Value Units
SCF Done: -2755.88934875 Eh
Zero-point correction 0.428222 Eh
Thermal correction to Energy 0.462370 Eh
Thermal correction to Enthalpy 0.463314 Eh
Thermal correction to Gibbs Free Energy 0.360229 Eh
Sum of electronic and zero-point Energies -2755.461127 Eh
Sum of electronic and thermal Energies -2755.426979 Eh
Sum of electronic and thermal Enthalpies -2755.426034 Eh
Sum of electronic and thermal Free Energies -2755.529120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8314 -9.7155 -1.6972 10.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9349 -253.2123 -249.6748 -16.9329 -0.9869 10.6375

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