GENERAL INFO

Title: /Figure S10/IRC IRC TS1-Int2-2bc-cd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494577
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29ClN3ORuS
Calculation type: Single point Structure
Method(s): b3lyp IRC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2390.40087770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0174 0.5698 5.3862 5.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2297 -208.3411 -218.7517 -1.1180 -5.9221 7.5518

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