GENERAL INFO

Title: 000036293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -601.158922971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5474 3.4965 -0.6251 3.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8774 -69.2871 -63.2965 23.0617 -2.6436 -0.1993

JOB |

Energies

Energy Value Units
SCF Done: -601.158914232 Eh
Zero-point correction 0.140023 Eh
Thermal correction to Energy 0.152025 Eh
Thermal correction to Enthalpy 0.152969 Eh
Thermal correction to Gibbs Free Energy 0.099159 Eh
Sum of electronic and zero-point Energies -601.018892 Eh
Sum of electronic and thermal Energies -601.006889 Eh
Sum of electronic and thermal Enthalpies -601.005945 Eh
Sum of electronic and thermal Free Energies -601.059755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2838 3.5313 0.6043 3.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4637 -72.7156 -63.2843 -22.0967 -2.5952 0.1409

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