GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TS0_IRC_IntA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479136
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H13BrN3OS
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.16649669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8105 2.9093 1.4007 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0117 -108.3995 -143.8949 13.9398 -1.6874 -6.8027

JOB |

Energies

Energy Value Units
SCF Done: -3905.16649669 Eh
Zero-point correction 0.280526 Eh
Thermal correction to Energy 0.298834 Eh
Thermal correction to Enthalpy 0.299779 Eh
Thermal correction to Gibbs Free Energy 0.233627 Eh
Sum of electronic and zero-point Energies -3904.885970 Eh
Sum of electronic and thermal Energies -3904.867662 Eh
Sum of electronic and thermal Enthalpies -3904.866718 Eh
Sum of electronic and thermal Free Energies -3904.932870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8105 2.9093 1.4007 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0117 -108.3995 -143.8949 13.9398 -1.6874 -6.8027

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