GENERAL INFO

Title: 000069337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42346
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: -416.688533204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6195 -6.9563 -0.6366 7.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6275 -49.0984 -48.2441 -2.6553 3.5098 0.4077

JOB |

Energies

Energy Value Units
SCF Done: -416.688550349 Eh
Zero-point correction 0.125911 Eh
Thermal correction to Energy 0.135546 Eh
Thermal correction to Enthalpy 0.136490 Eh
Thermal correction to Gibbs Free Energy 0.089867 Eh
Sum of electronic and zero-point Energies -416.562640 Eh
Sum of electronic and thermal Energies -416.553004 Eh
Sum of electronic and thermal Enthalpies -416.552060 Eh
Sum of electronic and thermal Free Energies -416.598684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 -7.0256 -0.0957 7.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8386 -50.4530 -48.1427 -2.6154 3.9444 0.6767

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