GENERAL INFO

Title: 000262580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O2
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: -416.646135791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0850 2.7205 -0.6396 4.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2946 -48.3897 -44.0006 7.4837 1.0796 -0.5606

JOB |

Energies

Energy Value Units
SCF Done: -416.646117519 Eh
Zero-point correction 0.126811 Eh
Thermal correction to Energy 0.134940 Eh
Thermal correction to Enthalpy 0.135885 Eh
Thermal correction to Gibbs Free Energy 0.094838 Eh
Sum of electronic and zero-point Energies -416.519307 Eh
Sum of electronic and thermal Energies -416.511177 Eh
Sum of electronic and thermal Enthalpies -416.510233 Eh
Sum of electronic and thermal Free Energies -416.551279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0392 2.8299 0.4170 4.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9701 -48.3645 -45.1451 7.3207 3.4302 -2.2819

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