GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TSX_IRC_Forward_IntX
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479140
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: -3905.19082111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5178 -2.4224 3.8833 7.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8769 -106.5175 -145.6836 12.0004 -11.4509 -17.9733

JOB |

Energies

Energy Value Units
SCF Done: -3905.19082111 Eh
Zero-point correction 0.283372 Eh
Thermal correction to Energy 0.301000 Eh
Thermal correction to Enthalpy 0.301945 Eh
Thermal correction to Gibbs Free Energy 0.237485 Eh
Sum of electronic and zero-point Energies -3904.907449 Eh
Sum of electronic and thermal Energies -3904.889821 Eh
Sum of electronic and thermal Enthalpies -3904.888877 Eh
Sum of electronic and thermal Free Energies -3904.953336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5178 -2.4224 3.8833 7.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8769 -106.5175 -145.6836 12.0004 -11.4509 -17.9733

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