GENERAL INFO

Title: 000100484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -697.054484730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2912 1.0866 -0.3352 6.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1768 -79.1394 -72.3841 -9.2607 0.6414 0.8644

JOB |

Energies

Energy Value Units
SCF Done: -697.054481106 Eh
Zero-point correction 0.139090 Eh
Thermal correction to Energy 0.151721 Eh
Thermal correction to Enthalpy 0.152665 Eh
Thermal correction to Gibbs Free Energy 0.098086 Eh
Sum of electronic and zero-point Energies -696.915392 Eh
Sum of electronic and thermal Energies -696.902760 Eh
Sum of electronic and thermal Enthalpies -696.901816 Eh
Sum of electronic and thermal Free Energies -696.956395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2854 1.1680 -0.0007 6.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7949 -79.5281 -72.3083 9.6912 -0.0052 -0.0405

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