GENERAL INFO

Title: Dicationic_Conf2_Cyclopropane_TS3_IRC_Forward
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479152
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: -3905.18478401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0599 -3.0028 3.4329 7.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1145 -109.9432 -145.3931 9.0052 -9.1780 -14.8436

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