GENERAL INFO

Title: 000239775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4N4O2
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: -447.504432653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1857 3.4424 0.0004 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5376 -28.7828 -44.2202 -4.2330 -0.0054 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -447.504436879 Eh
Zero-point correction 0.081299 Eh
Thermal correction to Energy 0.088591 Eh
Thermal correction to Enthalpy 0.089535 Eh
Thermal correction to Gibbs Free Energy 0.049865 Eh
Sum of electronic and zero-point Energies -447.423138 Eh
Sum of electronic and thermal Energies -447.415846 Eh
Sum of electronic and thermal Enthalpies -447.414902 Eh
Sum of electronic and thermal Free Energies -447.454572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 -3.4886 0.0004 3.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2040 -29.2336 -44.2202 -5.8427 0.0055 0.0014

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