GENERAL INFO

Title: 000228224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142529
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: -566.866821475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7364 -3.7713 -0.6246 4.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9844 -56.7733 -60.6291 9.4050 -6.4677 0.7234

JOB |

Energies

Energy Value Units
SCF Done: -566.866823447 Eh
Zero-point correction 0.133657 Eh
Thermal correction to Energy 0.144733 Eh
Thermal correction to Enthalpy 0.145677 Eh
Thermal correction to Gibbs Free Energy 0.094334 Eh
Sum of electronic and zero-point Energies -566.733167 Eh
Sum of electronic and thermal Energies -566.722090 Eh
Sum of electronic and thermal Enthalpies -566.721146 Eh
Sum of electronic and thermal Free Energies -566.772490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4677 3.7284 -1.4522 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0608 -59.7057 -60.4579 11.5048 3.6712 -2.0428

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