GENERAL INFO

Title: Dicationic_Conformer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479118
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H14BrN3OS
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.44204142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.9449 20.2696 -2.7860 50.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
135.8556 -30.6245 -134.9078 113.2722 -20.6553 -11.0751

JOB |

Energies

Energy Value Units
SCF Done: -3905.44204142 Eh
Zero-point correction 0.294522 Eh
Thermal correction to Energy 0.312692 Eh
Thermal correction to Enthalpy 0.313636 Eh
Thermal correction to Gibbs Free Energy 0.247792 Eh
Sum of electronic and zero-point Energies -3905.147519 Eh
Sum of electronic and thermal Energies -3905.129349 Eh
Sum of electronic and thermal Enthalpies -3905.128405 Eh
Sum of electronic and thermal Free Energies -3905.194249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.9449 20.2696 -2.7860 50.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
135.8556 -30.6245 -134.9078 113.2722 -20.6553 -11.0751

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