GENERAL INFO

Title: 000259088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O4
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: -829.564259886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0659 3.0767 -0.0423 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9460 -63.2365 -94.9251 -1.0177 3.0213 -0.2699

JOB |

Energies

Energy Value Units
SCF Done: -829.564208808 Eh
Zero-point correction 0.189134 Eh
Thermal correction to Energy 0.204394 Eh
Thermal correction to Enthalpy 0.205338 Eh
Thermal correction to Gibbs Free Energy 0.147243 Eh
Sum of electronic and zero-point Energies -829.375075 Eh
Sum of electronic and thermal Energies -829.359815 Eh
Sum of electronic and thermal Enthalpies -829.358870 Eh
Sum of electronic and thermal Free Energies -829.416966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -3.0776 0.0211 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8247 -63.1331 -95.0666 -0.0012 3.6036 -0.0759

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