GENERAL INFO

Title: 000192958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 6
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: -795.771497283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1006 -2.7036 -1.7694 3.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4842 -78.0992 -81.6782 -6.9297 -10.8589 -1.1010

JOB |

Energies

Energy Value Units
SCF Done: -795.771416419 Eh
Zero-point correction 0.200961 Eh
Thermal correction to Energy 0.216081 Eh
Thermal correction to Enthalpy 0.217025 Eh
Thermal correction to Gibbs Free Energy 0.158106 Eh
Sum of electronic and zero-point Energies -795.570456 Eh
Sum of electronic and thermal Energies -795.555335 Eh
Sum of electronic and thermal Enthalpies -795.554391 Eh
Sum of electronic and thermal Free Energies -795.613310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2256 2.6890 -1.6344 3.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3034 -76.5077 -85.6366 -6.0049 10.3084 0.5094

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