GENERAL INFO

Title: 000188244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4 O 3
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: -598.864441869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5615 -0.6288 0.6283 2.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9187 -77.1257 -63.1651 -7.4140 4.2056 4.8744

JOB |

Energies

Energy Value Units
SCF Done: -598.864445616 Eh
Zero-point correction 0.099572 Eh
Thermal correction to Energy 0.108624 Eh
Thermal correction to Enthalpy 0.109568 Eh
Thermal correction to Gibbs Free Energy 0.064897 Eh
Sum of electronic and zero-point Energies -598.764874 Eh
Sum of electronic and thermal Energies -598.755822 Eh
Sum of electronic and thermal Enthalpies -598.754877 Eh
Sum of electronic and thermal Free Energies -598.799549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5582 0.8983 -0.0012 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4805 -77.8038 -61.9674 9.4248 0.0049 -0.0022

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