GENERAL INFO

Title: 000006046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3903
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: -416.576896093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9389 -0.5706 -0.6853 3.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6749 -41.1338 -45.9226 0.4107 -4.0160 -0.3109

JOB |

Energies

Energy Value Units
SCF Done: -416.576864594 Eh
Zero-point correction 0.127831 Eh
Thermal correction to Energy 0.135140 Eh
Thermal correction to Enthalpy 0.136084 Eh
Thermal correction to Gibbs Free Energy 0.096015 Eh
Sum of electronic and zero-point Energies -416.449033 Eh
Sum of electronic and thermal Energies -416.441725 Eh
Sum of electronic and thermal Enthalpies -416.440781 Eh
Sum of electronic and thermal Free Energies -416.480850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0076 -0.3108 0.5380 3.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1504 -41.3555 -45.5192 -2.5276 -2.9533 0.0115

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