GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TS2_IRC_IntC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479131
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: -3905.15801773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8733 -0.2019 -0.4134 0.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0316 -116.3567 -140.0207 10.7811 -15.1258 -14.2032

JOB |

Energies

Energy Value Units
SCF Done: -3905.15801773 Eh
Zero-point correction 0.280575 Eh
Thermal correction to Energy 0.298960 Eh
Thermal correction to Enthalpy 0.299904 Eh
Thermal correction to Gibbs Free Energy 0.233402 Eh
Sum of electronic and zero-point Energies -3904.877443 Eh
Sum of electronic and thermal Energies -3904.859058 Eh
Sum of electronic and thermal Enthalpies -3904.858114 Eh
Sum of electronic and thermal Free Energies -3904.924615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8733 -0.2019 -0.4134 0.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0316 -116.3567 -140.0207 10.7811 -15.1258 -14.2032

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