GENERAL INFO

Title: 000133345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 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: -416.649485036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9495 2.8676 -3.7939 6.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8158 -45.1313 -47.2950 3.0297 4.7746 2.5462

JOB |

Energies

Energy Value Units
SCF Done: -416.649487075 Eh
Zero-point correction 0.125279 Eh
Thermal correction to Energy 0.134700 Eh
Thermal correction to Enthalpy 0.135644 Eh
Thermal correction to Gibbs Free Energy 0.090183 Eh
Sum of electronic and zero-point Energies -416.524208 Eh
Sum of electronic and thermal Energies -416.514787 Eh
Sum of electronic and thermal Enthalpies -416.513843 Eh
Sum of electronic and thermal Free Energies -416.559305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9712 1.6997 -4.4223 6.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3120 -44.3975 -49.3661 5.1245 3.4086 1.3362

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