GENERAL INFO

Title: cat9_TS4synsiA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20011
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C43H43N3O5S
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: -2601.47857926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9771 3.4115 -1.3962 4.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8285 -316.2732 -305.7543 -17.7672 -12.4413 22.2944

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