GENERAL INFO

Title: 000254301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2N4O3
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: -597.434346663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6701 -4.9154 -0.0039 5.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9186 -65.4806 -60.1111 0.0686 0.0044 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -597.434352067 Eh
Zero-point correction 0.071848 Eh
Thermal correction to Energy 0.080682 Eh
Thermal correction to Enthalpy 0.081626 Eh
Thermal correction to Gibbs Free Energy 0.037858 Eh
Sum of electronic and zero-point Energies -597.362504 Eh
Sum of electronic and thermal Energies -597.353670 Eh
Sum of electronic and thermal Enthalpies -597.352726 Eh
Sum of electronic and thermal Free Energies -597.396494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8080 -4.8663 0.0039 5.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2023 -65.3597 -60.1111 -0.3840 0.0043 -0.0099

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