GENERAL INFO

Title: 000219588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O6
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: -912.229601811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0799 -2.7788 0.9547 2.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4567 -100.9564 -94.3249 -14.4543 7.2469 3.7121

JOB |

Energies

Energy Value Units
SCF Done: -912.229560911 Eh
Zero-point correction 0.257903 Eh
Thermal correction to Energy 0.277315 Eh
Thermal correction to Enthalpy 0.278259 Eh
Thermal correction to Gibbs Free Energy 0.205943 Eh
Sum of electronic and zero-point Energies -911.971658 Eh
Sum of electronic and thermal Energies -911.952246 Eh
Sum of electronic and thermal Enthalpies -911.951302 Eh
Sum of electronic and thermal Free Energies -912.023617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 -2.8976 0.0381 2.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2097 -97.2225 -93.1653 -12.9828 4.1485 2.0626

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