GENERAL INFO

Title: 000090482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57320
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.339045546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8962 3.1109 -1.7846 5.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1694 -45.6905 -47.2809 7.8952 5.8979 0.0681

JOB |

Energies

Energy Value Units
SCF Done: -415.339048622 Eh
Zero-point correction 0.102044 Eh
Thermal correction to Energy 0.110135 Eh
Thermal correction to Enthalpy 0.111079 Eh
Thermal correction to Gibbs Free Energy 0.069522 Eh
Sum of electronic and zero-point Energies -415.237005 Eh
Sum of electronic and thermal Energies -415.228914 Eh
Sum of electronic and thermal Enthalpies -415.227970 Eh
Sum of electronic and thermal Free Energies -415.269527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8699 -3.2088 1.6645 5.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4149 -46.2080 -47.6748 -7.8678 -5.7711 -0.1204

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