GENERAL INFO

Title: /nonenzymatic_rearrangement S_ab_acetic_a+acetate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Wojdyła, Zuzanna
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8480 -38.4436 -29.5196 50.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7126 -469.8510 -395.5193 -139.0455 -101.1069 -246.5499

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