GENERAL INFO

Title: 000015113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -577.697843915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5231 -3.3728 -0.5318 8.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6771 -71.4868 -61.4896 -21.3743 -2.0534 0.3341

JOB |

Energies

Energy Value Units
SCF Done: -577.697850416 Eh
Zero-point correction 0.088099 Eh
Thermal correction to Energy 0.096345 Eh
Thermal correction to Enthalpy 0.097289 Eh
Thermal correction to Gibbs Free Energy 0.054831 Eh
Sum of electronic and zero-point Energies -577.609752 Eh
Sum of electronic and thermal Energies -577.601505 Eh
Sum of electronic and thermal Enthalpies -577.600561 Eh
Sum of electronic and thermal Free Energies -577.643019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7701 -2.8009 0.1903 8.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2706 -74.5839 -61.6501 20.0085 -1.2467 0.6462

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