GENERAL INFO

Title: 000194439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O2
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: -416.606804712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7594 0.1677 -1.0380 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2486 -45.1775 -45.5115 9.8696 2.8089 0.8745

JOB |

Energies

Energy Value Units
SCF Done: -416.606803708 Eh
Zero-point correction 0.126983 Eh
Thermal correction to Energy 0.135516 Eh
Thermal correction to Enthalpy 0.136460 Eh
Thermal correction to Gibbs Free Energy 0.093796 Eh
Sum of electronic and zero-point Energies -416.479821 Eh
Sum of electronic and thermal Energies -416.471288 Eh
Sum of electronic and thermal Enthalpies -416.470343 Eh
Sum of electronic and thermal Free Energies -416.513007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7752 0.3806 0.9344 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2229 -46.2992 -45.6363 -10.3714 3.9607 -0.3945

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