GENERAL INFO

Title: Dicationic_Conf2_Cyclopropane_TS2_IRC_Forward_IntA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479149
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: -3905.44228828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7449 1.1798 2.9343 4.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8299 -74.5062 -135.7153 16.5707 -10.8984 -6.6091

JOB |

Energies

Energy Value Units
SCF Done: -3905.44228828 Eh
Zero-point correction 0.294526 Eh
Thermal correction to Energy 0.312695 Eh
Thermal correction to Enthalpy 0.313639 Eh
Thermal correction to Gibbs Free Energy 0.247894 Eh
Sum of electronic and zero-point Energies -3905.147762 Eh
Sum of electronic and thermal Energies -3905.129593 Eh
Sum of electronic and thermal Enthalpies -3905.128649 Eh
Sum of electronic and thermal Free Energies -3905.194395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7449 1.1798 2.9343 4.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8299 -74.5062 -135.7153 16.5707 -10.8984 -6.6091

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