GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TS1_IRC_IntB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479128
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: -3905.16489505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9986 1.6795 0.8809 6.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8269 -107.6463 -145.1393 10.4686 -3.7143 -10.6603

JOB |

Energies

Energy Value Units
SCF Done: -3905.16489505 Eh
Zero-point correction 0.280870 Eh
Thermal correction to Energy 0.298781 Eh
Thermal correction to Enthalpy 0.299725 Eh
Thermal correction to Gibbs Free Energy 0.234883 Eh
Sum of electronic and zero-point Energies -3904.884025 Eh
Sum of electronic and thermal Energies -3904.866114 Eh
Sum of electronic and thermal Enthalpies -3904.865170 Eh
Sum of electronic and thermal Free Energies -3904.930012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9986 1.6795 0.8809 6.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8269 -107.6463 -145.1393 10.4686 -3.7143 -10.6603

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