GENERAL INFO

Title: 000272541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192485
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: -416.608438076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 1.5786 -0.2866 2.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1745 -47.9362 -46.5319 -1.5786 -2.3557 -3.7203

JOB |

Energies

Energy Value Units
SCF Done: -416.608436044 Eh
Zero-point correction 0.126873 Eh
Thermal correction to Energy 0.135015 Eh
Thermal correction to Enthalpy 0.135959 Eh
Thermal correction to Gibbs Free Energy 0.094594 Eh
Sum of electronic and zero-point Energies -416.481563 Eh
Sum of electronic and thermal Energies -416.473421 Eh
Sum of electronic and thermal Enthalpies -416.472477 Eh
Sum of electronic and thermal Free Energies -416.513842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6806 -1.2729 -0.3321 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0923 -47.6794 -46.3360 -1.0792 2.4396 3.2916

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