GENERAL INFO

Title: 000135959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 2
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: -656.270517931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1008 -11.1911 0.0034 11.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3112 -69.6878 -76.6190 9.1216 0.0181 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -656.270543670 Eh
Zero-point correction 0.144770 Eh
Thermal correction to Energy 0.155896 Eh
Thermal correction to Enthalpy 0.156840 Eh
Thermal correction to Gibbs Free Energy 0.106836 Eh
Sum of electronic and zero-point Energies -656.125773 Eh
Sum of electronic and thermal Energies -656.114647 Eh
Sum of electronic and thermal Enthalpies -656.113703 Eh
Sum of electronic and thermal Free Energies -656.163708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4814 -11.0441 0.0034 11.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7258 -71.6762 -76.6197 9.0252 0.0186 -0.0051

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