GENERAL INFO

Title: 000296285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

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: -795.794040639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7119 1.4623 0.8670 4.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7247 -82.0794 -85.4897 2.3372 6.0688 -0.2585

JOB |

Energies

Energy Value Units
SCF Done: -795.793959918 Eh
Zero-point correction 0.201221 Eh
Thermal correction to Energy 0.215562 Eh
Thermal correction to Enthalpy 0.216507 Eh
Thermal correction to Gibbs Free Energy 0.160462 Eh
Sum of electronic and zero-point Energies -795.592739 Eh
Sum of electronic and thermal Energies -795.578398 Eh
Sum of electronic and thermal Enthalpies -795.577453 Eh
Sum of electronic and thermal Free Energies -795.633498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5316 -0.9013 -1.8401 4.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0247 -82.5623 -83.6952 0.6855 -6.2011 1.2405

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