GENERAL INFO

Title: 000252091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N4O3
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: -598.725361056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4637 0.3060 0.0020 10.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8749 -69.5781 -62.3243 -7.9240 0.0044 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -598.725356389 Eh
Zero-point correction 0.097308 Eh
Thermal correction to Energy 0.106696 Eh
Thermal correction to Enthalpy 0.107640 Eh
Thermal correction to Gibbs Free Energy 0.060790 Eh
Sum of electronic and zero-point Energies -598.628048 Eh
Sum of electronic and thermal Energies -598.618661 Eh
Sum of electronic and thermal Enthalpies -598.617716 Eh
Sum of electronic and thermal Free Energies -598.664566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4679 -0.0785 0.0020 10.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8458 -70.1342 -62.3243 -7.0745 0.0044 0.0027

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