GENERAL INFO

Title: /DDQ TS6A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228278
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: -2755.89875977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6446 -14.4453 6.5333 19.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5057 -255.3168 -261.0585 -21.3753 17.6540 12.8532

JOB |

Energies

Energy Value Units
SCF Done: -2755.89875977 Eh
Zero-point correction 0.428690 Eh
Thermal correction to Energy 0.462843 Eh
Thermal correction to Enthalpy 0.463787 Eh
Thermal correction to Gibbs Free Energy 0.359193 Eh
Sum of electronic and zero-point Energies -2755.470070 Eh
Sum of electronic and thermal Energies -2755.435917 Eh
Sum of electronic and thermal Enthalpies -2755.434973 Eh
Sum of electronic and thermal Free Energies -2755.539567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6446 -14.4453 6.5333 19.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5057 -255.3168 -261.0586 -21.3753 17.6540 12.8532

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