GENERAL INFO

Title: /nonenzymatic_rearrangement S_water
Browse item: https://iochem.udg.edu:8443/browse/handle/100/449
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
6.6203 -0.3116 -9.5150 11.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9968 -122.4676 -266.8990 44.1050 19.3989 -85.9368

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2585 0.7946 -10.2299 11.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9046 -101.7752 -281.5745 26.8559 7.5002 -78.8609

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