GENERAL INFO

Title: 000006883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 8
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: -943.379151706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8688 -2.4042 0.8287 2.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6189 -95.5337 -87.1570 -3.6741 9.0596 4.3437

JOB |

Energies

Energy Value Units
SCF Done: -943.379184275 Eh
Zero-point correction 0.162267 Eh
Thermal correction to Energy 0.176597 Eh
Thermal correction to Enthalpy 0.177541 Eh
Thermal correction to Gibbs Free Energy 0.118469 Eh
Sum of electronic and zero-point Energies -943.216917 Eh
Sum of electronic and thermal Energies -943.202587 Eh
Sum of electronic and thermal Enthalpies -943.201643 Eh
Sum of electronic and thermal Free Energies -943.260716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8405 2.4482 -0.7223 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0062 -96.5193 -85.9332 -8.1102 -4.5985 3.3079

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