GENERAL INFO

Title: /nonenzymatic_rearrangement TS-1_ab_ascorbic_a+ascorbate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/446
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
1.3417 -27.0495 -36.4481 45.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.4181 -433.1512 -603.1141 58.0324 44.5303 -309.9424

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8538 -26.7705 -36.2101 45.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.9119 -426.3118 -600.2169 52.4792 42.0653 -305.1103

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