GENERAL INFO

Title: 000094506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61713
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: -416.537436491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8810 -1.3895 -0.1455 6.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7890 -44.4787 -47.4634 2.4886 2.7115 1.9936

JOB |

Energies

Energy Value Units
SCF Done: -416.537443573 Eh
Zero-point correction 0.126511 Eh
Thermal correction to Energy 0.134116 Eh
Thermal correction to Enthalpy 0.135060 Eh
Thermal correction to Gibbs Free Energy 0.093983 Eh
Sum of electronic and zero-point Energies -416.410932 Eh
Sum of electronic and thermal Energies -416.403327 Eh
Sum of electronic and thermal Enthalpies -416.402383 Eh
Sum of electronic and thermal Free Energies -416.443460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8974 1.2553 -0.4268 6.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2371 -44.3010 -47.0790 -2.1087 -1.7997 2.2661

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