GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TSX_IRC_Reverse
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479139
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: -3905.15794470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8986 -0.3120 -0.4134 1.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5751 -113.9840 -142.2339 11.9056 -12.1309 -13.3953

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