GENERAL INFO

Title: Monocationic_Conf2_Alkyl_Shift_Step15_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479124
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H13BrN3OS
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.15211870 Eh
Zero-point correction 0.279410 Eh
Thermal correction to Energy 0.297151 Eh
Thermal correction to Enthalpy 0.298096 Eh
Thermal correction to Gibbs Free Energy 0.233745 Eh
Sum of electronic and zero-point Energies -3904.872708 Eh
Sum of electronic and thermal Energies -3904.854967 Eh
Sum of electronic and thermal Enthalpies -3904.854023 Eh
Sum of electronic and thermal Free Energies -3904.918374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4798 11.2681 -1.3101 23.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2242 -82.2045 -143.3698 60.0273 -12.1485 -14.3517

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