GENERAL INFO

Title: 000239350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3N4O3
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: -597.910723574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2410 6.4187 -0.0015 6.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9799 -38.2775 -58.5614 -0.8957 0.0008 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -597.910724132 Eh
Zero-point correction 0.086208 Eh
Thermal correction to Energy 0.095480 Eh
Thermal correction to Enthalpy 0.096424 Eh
Thermal correction to Gibbs Free Energy 0.051540 Eh
Sum of electronic and zero-point Energies -597.824516 Eh
Sum of electronic and thermal Energies -597.815245 Eh
Sum of electronic and thermal Enthalpies -597.814300 Eh
Sum of electronic and thermal Free Energies -597.859184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6461 6.2564 -0.0002 6.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8888 -38.7223 -58.5614 1.5206 0.0004 0.0006

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