GENERAL INFO

Title: 000289988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182949
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: -697.045278906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 -2.0708 0.0065 2.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4205 -90.5634 -72.5045 19.7910 0.0319 -0.0561

JOB |

Energies

Energy Value Units
SCF Done: -697.045286105 Eh
Zero-point correction 0.137527 Eh
Thermal correction to Energy 0.150265 Eh
Thermal correction to Enthalpy 0.151209 Eh
Thermal correction to Gibbs Free Energy 0.097216 Eh
Sum of electronic and zero-point Energies -696.907759 Eh
Sum of electronic and thermal Energies -696.895022 Eh
Sum of electronic and thermal Enthalpies -696.894077 Eh
Sum of electronic and thermal Free Energies -696.948070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7229 2.0157 0.0099 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2235 -93.8754 -72.5043 17.4614 0.0019 0.0079

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