GENERAL INFO

Title: 000024328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -522.760680019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5235 5.7230 0.0007 5.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6594 -39.4744 -53.1673 -3.9234 -0.0003 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -522.760683640 Eh
Zero-point correction 0.082858 Eh
Thermal correction to Energy 0.090917 Eh
Thermal correction to Enthalpy 0.091861 Eh
Thermal correction to Gibbs Free Energy 0.049584 Eh
Sum of electronic and zero-point Energies -522.677826 Eh
Sum of electronic and thermal Energies -522.669767 Eh
Sum of electronic and thermal Enthalpies -522.668822 Eh
Sum of electronic and thermal Free Energies -522.711099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5133 -5.8575 0.0006 6.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8741 -38.9423 -53.1674 -3.9007 0.0002 -0.0025

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