GENERAL INFO

Title: 000278150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H2N4O2
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: -446.200673477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3597 0.1606 -0.0001 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8637 -45.6274 -43.9644 6.1992 -0.0023 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -446.200668944 Eh
Zero-point correction 0.058965 Eh
Thermal correction to Energy 0.065091 Eh
Thermal correction to Enthalpy 0.066035 Eh
Thermal correction to Gibbs Free Energy 0.027903 Eh
Sum of electronic and zero-point Energies -446.141704 Eh
Sum of electronic and thermal Energies -446.135578 Eh
Sum of electronic and thermal Enthalpies -446.134633 Eh
Sum of electronic and thermal Free Energies -446.172766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3621 0.0705 0.0003 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9710 -46.2921 -43.9642 6.3209 0.0000 0.0002

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