GENERAL INFO

Title: /Figure S10/IRC IRC TS1-Int1-2bc-cd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494576
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: -2390.40033370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 0.6698 5.5763 6.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0620 -208.5780 -219.8221 -2.3069 -5.1041 7.7563

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