GENERAL INFO

Title: 000000830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 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: -659.048880269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8793 -2.3909 2.2755 4.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7097 -66.5877 -73.3943 5.6518 -2.2352 -0.6497

JOB |

Energies

Energy Value Units
SCF Done: -659.048877365 Eh
Zero-point correction 0.132037 Eh
Thermal correction to Energy 0.145016 Eh
Thermal correction to Enthalpy 0.145960 Eh
Thermal correction to Gibbs Free Energy 0.089991 Eh
Sum of electronic and zero-point Energies -658.916840 Eh
Sum of electronic and thermal Energies -658.903861 Eh
Sum of electronic and thermal Enthalpies -658.902917 Eh
Sum of electronic and thermal Free Energies -658.958886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0069 2.3301 -2.1713 4.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8633 -66.1904 -73.2018 -6.0476 2.5205 -0.8013

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