GENERAL INFO

Title: 000278640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O4
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: -566.983504109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4409 -2.4491 -0.2076 2.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5638 -51.6601 -62.6296 9.9620 7.7100 -2.9248

JOB |

Energies

Energy Value Units
SCF Done: -566.983469244 Eh
Zero-point correction 0.135882 Eh
Thermal correction to Energy 0.147025 Eh
Thermal correction to Enthalpy 0.147969 Eh
Thermal correction to Gibbs Free Energy 0.097802 Eh
Sum of electronic and zero-point Energies -566.847587 Eh
Sum of electronic and thermal Energies -566.836444 Eh
Sum of electronic and thermal Enthalpies -566.835500 Eh
Sum of electronic and thermal Free Energies -566.885667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6902 2.3974 0.1106 2.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2038 -54.6680 -60.2386 -10.5944 -8.1165 -2.8164

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