GENERAL INFO

Title: 000072761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45653
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: -415.485956452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2652 -0.0002 0.0001 8.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1019 -42.7214 -46.2446 0.0003 -0.0001 2.1919

JOB |

Energies

Energy Value Units
SCF Done: -415.485956710 Eh
Zero-point correction 0.107457 Eh
Thermal correction to Energy 0.114391 Eh
Thermal correction to Enthalpy 0.115335 Eh
Thermal correction to Gibbs Free Energy 0.076200 Eh
Sum of electronic and zero-point Energies -415.378500 Eh
Sum of electronic and thermal Energies -415.371566 Eh
Sum of electronic and thermal Enthalpies -415.370621 Eh
Sum of electronic and thermal Free Energies -415.409757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2652 0.0000 0.0000 8.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1358 -42.7148 -46.2513 0.0001 -0.0001 -2.1865

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