GENERAL INFO

Title: 000108525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.272977786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -5.5917 0.0035 5.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4018 -55.7322 -65.2629 -0.0114 -13.9926 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -415.272943269 Eh
Zero-point correction 0.095958 Eh
Thermal correction to Energy 0.105212 Eh
Thermal correction to Enthalpy 0.106156 Eh
Thermal correction to Gibbs Free Energy 0.061132 Eh
Sum of electronic and zero-point Energies -415.176986 Eh
Sum of electronic and thermal Energies -415.167731 Eh
Sum of electronic and thermal Enthalpies -415.166787 Eh
Sum of electronic and thermal Free Energies -415.211811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0135 0.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9018 -63.7638 -52.4772 10.8114 -0.0002 -0.0002

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