GENERAL INFO

Title: 000289989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O3
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: -544.592931676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5386 -2.2095 -0.0018 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2284 -41.0938 -56.9306 -0.9167 0.0024 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -544.592912464 Eh
Zero-point correction 0.101731 Eh
Thermal correction to Energy 0.110782 Eh
Thermal correction to Enthalpy 0.111726 Eh
Thermal correction to Gibbs Free Energy 0.067736 Eh
Sum of electronic and zero-point Energies -544.491181 Eh
Sum of electronic and thermal Energies -544.482130 Eh
Sum of electronic and thermal Enthalpies -544.481186 Eh
Sum of electronic and thermal Free Energies -544.525176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3560 -2.3261 0.0018 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1055 -69.2933 -56.9306 -13.9444 0.0039 0.0006

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