GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TS0_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479134
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H13BrN3OS
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.16649538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8192 2.9073 1.4013 3.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0508 -108.3773 -143.8933 13.9141 -1.6904 -6.8163

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