GENERAL INFO

Title: 000276886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O6
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: -907.490642906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0302 1.3358 0.0191 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0014 -89.1743 -96.5497 -17.0949 -0.1714 0.0861

JOB |

Energies

Energy Value Units
SCF Done: -907.490634340 Eh
Zero-point correction 0.171943 Eh
Thermal correction to Energy 0.187222 Eh
Thermal correction to Enthalpy 0.188167 Eh
Thermal correction to Gibbs Free Energy 0.127794 Eh
Sum of electronic and zero-point Energies -907.318691 Eh
Sum of electronic and thermal Energies -907.303412 Eh
Sum of electronic and thermal Enthalpies -907.302468 Eh
Sum of electronic and thermal Free Energies -907.362840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0482 -1.2376 0.0027 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5485 -89.6199 -96.5506 17.4766 0.0346 -0.0086

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