GENERAL INFO

Title: /DDQ TS8A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228275
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: -2755.96180397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8347 -0.6059 -6.1738 13.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6516 -247.0887 -265.6531 17.3558 -21.4540 -5.2953

JOB |

Energies

Energy Value Units
SCF Done: -2755.96180397 Eh
Zero-point correction 0.431069 Eh
Thermal correction to Energy 0.463818 Eh
Thermal correction to Enthalpy 0.464762 Eh
Thermal correction to Gibbs Free Energy 0.367445 Eh
Sum of electronic and zero-point Energies -2755.530735 Eh
Sum of electronic and thermal Energies -2755.497986 Eh
Sum of electronic and thermal Enthalpies -2755.497042 Eh
Sum of electronic and thermal Free Energies -2755.594359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8347 -0.6059 -6.1738 13.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6515 -247.0887 -265.6532 17.3558 -21.4540 -5.2953

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