GENERAL INFO

Title: Monocationic_Conf2_Alkyl_Shift_Constrained_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479123
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H13BrN3OS
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: -3905.14349042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2621 11.1181 -1.8530 23.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6887 -82.0761 -143.4945 58.0570 -11.9064 -15.0540

JOB |

Energies

Energy Value Units
SCF Done: -3905.14349042 Eh
Zero-point correction 0.279061 Eh
Thermal correction to Energy 0.296313 Eh
Thermal correction to Enthalpy 0.297257 Eh
Thermal correction to Gibbs Free Energy 0.233838 Eh
Sum of electronic and zero-point Energies -3904.864430 Eh
Sum of electronic and thermal Energies -3904.847177 Eh
Sum of electronic and thermal Enthalpies -3904.846233 Eh
Sum of electronic and thermal Free Energies -3904.909653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2621 11.1181 -1.8530 23.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6886 -82.0761 -143.4945 58.0570 -11.9064 -15.0540

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