GENERAL INFO

Title: 000088723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 O 3
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: -528.698876963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1210 -3.9574 -0.0026 5.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9329 -53.0700 -58.2095 -4.5100 -0.0176 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -528.698880090 Eh
Zero-point correction 0.115502 Eh
Thermal correction to Energy 0.124978 Eh
Thermal correction to Enthalpy 0.125922 Eh
Thermal correction to Gibbs Free Energy 0.079899 Eh
Sum of electronic and zero-point Energies -528.583378 Eh
Sum of electronic and thermal Energies -528.573902 Eh
Sum of electronic and thermal Enthalpies -528.572958 Eh
Sum of electronic and thermal Free Energies -528.618981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1563 3.9293 -0.0015 5.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5879 -53.1883 -58.2096 -4.8676 0.0168 0.0045

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