GENERAL INFO

Title: 000072884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45370
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: -416.672964867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0017 -0.0079 0.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7929 -50.8709 -48.3660 15.6407 -2.8888 1.6998

JOB |

Energies

Energy Value Units
SCF Done: -416.672969021 Eh
Zero-point correction 0.125932 Eh
Thermal correction to Energy 0.135212 Eh
Thermal correction to Enthalpy 0.136157 Eh
Thermal correction to Gibbs Free Energy 0.091297 Eh
Sum of electronic and zero-point Energies -416.547037 Eh
Sum of electronic and thermal Energies -416.537757 Eh
Sum of electronic and thermal Enthalpies -416.536813 Eh
Sum of electronic and thermal Free Energies -416.581672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0001 0.0081 0.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0452 -53.1532 -47.8327 -15.5358 0.0006 0.0031

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