GENERAL INFO

Title: /DDQ TS5B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228279
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2755.89972609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 7.4218 6.1156 9.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7816 -242.7460 -259.1884 8.1260 16.3570 -9.8255

JOB |

Energies

Energy Value Units
SCF Done: -2755.89972609 Eh
Zero-point correction 0.428293 Eh
Thermal correction to Energy 0.462266 Eh
Thermal correction to Enthalpy 0.463210 Eh
Thermal correction to Gibbs Free Energy 0.363527 Eh
Sum of electronic and zero-point Energies -2755.471433 Eh
Sum of electronic and thermal Energies -2755.437460 Eh
Sum of electronic and thermal Enthalpies -2755.436516 Eh
Sum of electronic and thermal Free Energies -2755.536199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 7.4218 6.1156 9.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7817 -242.7461 -259.1884 8.1260 16.3570 -9.8255

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