GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TS0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479133
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: -3905.15981223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.5727 9.8439 -1.8890 24.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0650 -90.7605 -146.8219 62.1814 -10.0825 -9.4349

JOB |

Energies

Energy Value Units
SCF Done: -3905.15981223 Eh
Zero-point correction 0.280623 Eh
Thermal correction to Energy 0.298202 Eh
Thermal correction to Enthalpy 0.299147 Eh
Thermal correction to Gibbs Free Energy 0.234752 Eh
Sum of electronic and zero-point Energies -3904.879189 Eh
Sum of electronic and thermal Energies -3904.861610 Eh
Sum of electronic and thermal Enthalpies -3904.860666 Eh
Sum of electronic and thermal Free Energies -3904.925060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.5727 9.8439 -1.8890 24.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0650 -90.7605 -146.8219 62.1814 -10.0825 -9.4349

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