GENERAL INFO

Title: 000296362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O6
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: -755.131550606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1105 0.6267 3.4718 4.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4447 -85.4795 -73.0801 7.6049 -0.1401 -2.2809

JOB |

Energies

Energy Value Units
SCF Done: -755.131544628 Eh
Zero-point correction 0.144197 Eh
Thermal correction to Energy 0.158575 Eh
Thermal correction to Enthalpy 0.159519 Eh
Thermal correction to Gibbs Free Energy 0.100019 Eh
Sum of electronic and zero-point Energies -754.987347 Eh
Sum of electronic and thermal Energies -754.972969 Eh
Sum of electronic and thermal Enthalpies -754.972025 Eh
Sum of electronic and thermal Free Energies -755.031525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0622 0.9455 3.4425 4.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4349 -86.0264 -73.1132 7.3477 -1.2440 -1.0463

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