GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TS2_IRC_IntB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479130
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: -3905.16490819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9370 1.6563 1.2634 6.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3540 -107.1845 -145.0698 9.9423 -5.0948 -10.4389

JOB |

Energies

Energy Value Units
SCF Done: -3905.16490819 Eh
Zero-point correction 0.280889 Eh
Thermal correction to Energy 0.298798 Eh
Thermal correction to Enthalpy 0.299742 Eh
Thermal correction to Gibbs Free Energy 0.234919 Eh
Sum of electronic and zero-point Energies -3904.884019 Eh
Sum of electronic and thermal Energies -3904.866110 Eh
Sum of electronic and thermal Enthalpies -3904.865166 Eh
Sum of electronic and thermal Free Energies -3904.929989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9370 1.6563 1.2634 6.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3540 -107.1845 -145.0698 9.9423 -5.0949 -10.4389

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