GENERAL INFO

Title: 000226087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O4
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: -604.809584452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9782 -2.1257 3.0808 4.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8795 -72.3105 -61.7782 1.9836 2.3755 -1.6692

JOB |

Energies

Energy Value Units
SCF Done: -604.809595407 Eh
Zero-point correction 0.136277 Eh
Thermal correction to Energy 0.148116 Eh
Thermal correction to Enthalpy 0.149061 Eh
Thermal correction to Gibbs Free Energy 0.097508 Eh
Sum of electronic and zero-point Energies -604.673318 Eh
Sum of electronic and thermal Energies -604.661479 Eh
Sum of electronic and thermal Enthalpies -604.660535 Eh
Sum of electronic and thermal Free Energies -604.712087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8973 -2.2518 3.0680 4.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2345 -72.1911 -61.8235 2.2084 2.4839 -1.3382

Report data Creative Commons License
This HTML file Creative Commons License