GENERAL INFO

Title: 000117828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -485.462687683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2621 -0.1572 -0.0012 8.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8431 -57.5155 -49.6825 0.3013 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -485.462688863 Eh
Zero-point correction 0.085852 Eh
Thermal correction to Energy 0.093815 Eh
Thermal correction to Enthalpy 0.094759 Eh
Thermal correction to Gibbs Free Energy 0.051525 Eh
Sum of electronic and zero-point Energies -485.376837 Eh
Sum of electronic and thermal Energies -485.368874 Eh
Sum of electronic and thermal Enthalpies -485.367930 Eh
Sum of electronic and thermal Free Energies -485.411164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2566 0.3377 0.0012 8.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3896 -57.4776 -49.6825 -0.7964 0.0006 0.0004

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