GENERAL INFO

Title: 000079510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51287
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: -598.777123372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1668 7.0747 -0.2703 7.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7758 -49.3622 -62.2472 6.0254 -0.1043 -0.5815

JOB |

Energies

Energy Value Units
SCF Done: -598.777110355 Eh
Zero-point correction 0.097768 Eh
Thermal correction to Energy 0.107172 Eh
Thermal correction to Enthalpy 0.108117 Eh
Thermal correction to Gibbs Free Energy 0.063095 Eh
Sum of electronic and zero-point Energies -598.679342 Eh
Sum of electronic and thermal Energies -598.669938 Eh
Sum of electronic and thermal Enthalpies -598.668994 Eh
Sum of electronic and thermal Free Energies -598.714015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5735 6.8835 -0.0031 7.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3180 -49.2748 -62.2721 3.9643 -0.0050 -0.0176

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