GENERAL INFO

Title: 000088610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56376
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: -416.673148309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -6.5818 -4.3838 7.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8385 -54.5510 -43.7246 -0.0032 0.0050 -2.3775

JOB |

Energies

Energy Value Units
SCF Done: -416.673147450 Eh
Zero-point correction 0.126395 Eh
Thermal correction to Energy 0.134520 Eh
Thermal correction to Enthalpy 0.135465 Eh
Thermal correction to Gibbs Free Energy 0.093182 Eh
Sum of electronic and zero-point Energies -416.546753 Eh
Sum of electronic and thermal Energies -416.538627 Eh
Sum of electronic and thermal Enthalpies -416.537683 Eh
Sum of electronic and thermal Free Energies -416.579966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 6.4514 4.5735 7.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8387 -52.9917 -44.3687 0.0036 -0.0040 -2.5382

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