GENERAL INFO

Title: 000265025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O4
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: -830.906764702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4840 -7.0681 -4.0750 8.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2416 -85.7676 -100.0516 -8.9105 -16.4365 0.2137

JOB |

Energies

Energy Value Units
SCF Done: -830.906652166 Eh
Zero-point correction 0.214581 Eh
Thermal correction to Energy 0.229499 Eh
Thermal correction to Enthalpy 0.230443 Eh
Thermal correction to Gibbs Free Energy 0.171382 Eh
Sum of electronic and zero-point Energies -830.692071 Eh
Sum of electronic and thermal Energies -830.677154 Eh
Sum of electronic and thermal Enthalpies -830.676209 Eh
Sum of electronic and thermal Free Energies -830.735271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3441 -8.1984 0.1703 8.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4527 -88.1644 -96.2254 17.6362 -10.2705 5.5708

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