GENERAL INFO

Title: 000211784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O4
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: -697.065879560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0944 -4.5576 -2.0412 7.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2847 -72.4183 -77.3375 6.6151 1.1430 3.1669

JOB |

Energies

Energy Value Units
SCF Done: -697.065891053 Eh
Zero-point correction 0.138997 Eh
Thermal correction to Energy 0.151277 Eh
Thermal correction to Enthalpy 0.152221 Eh
Thermal correction to Gibbs Free Energy 0.098274 Eh
Sum of electronic and zero-point Energies -696.926894 Eh
Sum of electronic and thermal Energies -696.914614 Eh
Sum of electronic and thermal Enthalpies -696.913670 Eh
Sum of electronic and thermal Free Energies -696.967617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9265 2.9949 -2.2645 7.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6531 -70.3929 -77.0120 5.0940 -1.2782 -3.7303

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