GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TSX_IRC_Forward
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479138
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: -3905.19082034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5201 -2.4258 3.8763 7.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8750 -106.5310 -145.6813 12.0005 -11.4535 -17.9806

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