GENERAL INFO

Title: 000226108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134122
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: -416.676279360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 2.9590 -0.1997 2.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3747 -41.0841 -46.3285 -0.8621 -12.7943 -0.3638

JOB |

Energies

Energy Value Units
SCF Done: -416.676281180 Eh
Zero-point correction 0.127906 Eh
Thermal correction to Energy 0.136670 Eh
Thermal correction to Enthalpy 0.137614 Eh
Thermal correction to Gibbs Free Energy 0.092774 Eh
Sum of electronic and zero-point Energies -416.548375 Eh
Sum of electronic and thermal Energies -416.539611 Eh
Sum of electronic and thermal Enthalpies -416.538667 Eh
Sum of electronic and thermal Free Energies -416.583507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0009 -2.9658 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6622 -45.0665 -41.5154 -11.7598 0.0009 -0.0078

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