GENERAL INFO

Title: cat4_TS4synsiB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20000
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C42H40N4O7S
Calculation type: Geometry optimization TS
Method(s): RB97D

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2766.58227054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5348 3.5726 -0.0227 6.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8100 -317.8375 -333.3442 20.9205 4.5816 7.4815

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