GENERAL INFO

Title: 000148816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 4
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: -605.043501715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7900 -4.5096 2.9062 6.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3593 -62.0246 -64.9400 -8.3663 0.8658 -2.5501

JOB |

Energies

Energy Value Units
SCF Done: -605.043540429 Eh
Zero-point correction 0.141576 Eh
Thermal correction to Energy 0.152263 Eh
Thermal correction to Enthalpy 0.153207 Eh
Thermal correction to Gibbs Free Energy 0.105937 Eh
Sum of electronic and zero-point Energies -604.901964 Eh
Sum of electronic and thermal Energies -604.891278 Eh
Sum of electronic and thermal Enthalpies -604.890333 Eh
Sum of electronic and thermal Free Energies -604.937604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2710 -3.9843 -3.1607 6.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9657 -64.5558 -64.5791 9.4897 1.7621 2.5534

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