GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TS0_IRC_Int0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479135
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: -3905.19216235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5088 -1.4936 -1.3482 5.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5561 -111.8851 -150.7937 13.2729 -0.3933 -3.7420

JOB |

Energies

Energy Value Units
SCF Done: -3905.19216235 Eh
Zero-point correction 0.283769 Eh
Thermal correction to Energy 0.301390 Eh
Thermal correction to Enthalpy 0.302335 Eh
Thermal correction to Gibbs Free Energy 0.237986 Eh
Sum of electronic and zero-point Energies -3904.908393 Eh
Sum of electronic and thermal Energies -3904.890772 Eh
Sum of electronic and thermal Enthalpies -3904.889828 Eh
Sum of electronic and thermal Free Energies -3904.954176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5088 -1.4936 -1.3482 5.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5561 -111.8851 -150.7937 13.2729 -0.3933 -3.7420

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