GENERAL INFO

Title: /nonenzymatic_rearrangement TS-1_water
Browse item: https://iochem.udg.edu:8443/browse/handle/100/445
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
10.2363 3.8434 -13.2642 17.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1382 -8.5883 -309.9747 80.1911 31.8214 -90.2037

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7071 2.9211 -13.2030 17.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4143 -29.7726 -309.2766 84.9083 34.7537 -95.6580

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