GENERAL INFO

Title: 000242391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146076
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: -416.627351918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7542 -3.7662 -0.0003 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1620 -50.9509 -47.8838 1.0996 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -416.627352706 Eh
Zero-point correction 0.124445 Eh
Thermal correction to Energy 0.133979 Eh
Thermal correction to Enthalpy 0.134923 Eh
Thermal correction to Gibbs Free Energy 0.089526 Eh
Sum of electronic and zero-point Energies -416.502908 Eh
Sum of electronic and thermal Energies -416.493374 Eh
Sum of electronic and thermal Enthalpies -416.492430 Eh
Sum of electronic and thermal Free Energies -416.537826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7688 -3.7633 0.0003 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1188 -51.1207 -47.8838 -1.0922 -0.0002 0.0004

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