GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TSX
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479137
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: -3905.15776893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5605 9.5141 -2.9777 26.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
15.1990 -94.2358 -140.8607 60.2054 -27.1893 -19.8677

JOB |

Energies

Energy Value Units
SCF Done: -3905.15776893 Eh
Zero-point correction 0.280334 Eh
Thermal correction to Energy 0.297970 Eh
Thermal correction to Enthalpy 0.298914 Eh
Thermal correction to Gibbs Free Energy 0.234260 Eh
Sum of electronic and zero-point Energies -3904.877435 Eh
Sum of electronic and thermal Energies -3904.859799 Eh
Sum of electronic and thermal Enthalpies -3904.858855 Eh
Sum of electronic and thermal Free Energies -3904.923509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5605 9.5141 -2.9777 26.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
15.1990 -94.2358 -140.8607 60.2054 -27.1893 -19.8677

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