GENERAL INFO

Title: 000047704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 4
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: -828.378349710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3253 -3.6094 -1.2979 12.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1214 -97.2794 -91.8805 5.0568 7.4409 -0.9832

JOB |

Energies

Energy Value Units
SCF Done: -828.378337508 Eh
Zero-point correction 0.167209 Eh
Thermal correction to Energy 0.181268 Eh
Thermal correction to Enthalpy 0.182212 Eh
Thermal correction to Gibbs Free Energy 0.125184 Eh
Sum of electronic and zero-point Energies -828.211128 Eh
Sum of electronic and thermal Energies -828.197070 Eh
Sum of electronic and thermal Enthalpies -828.196125 Eh
Sum of electronic and thermal Free Energies -828.253153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2311 -3.9893 1.0583 12.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4158 -97.3083 -91.6716 -5.0272 6.7549 0.3470

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