GENERAL INFO

Title: Monocationic_Conf1_NoSulfurBridge_1Br_TS1_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479168
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H15BrN3O
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: -3508.21383849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6925 0.4009 0.4953 4.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6321 -97.7006 -139.3106 13.2580 1.2955 -3.2059

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