GENERAL INFO

Title: 000069487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -529.893073749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 9.9220 0.0136 9.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2981 -61.2487 -57.6066 0.0079 -0.4134 0.0355

JOB |

Energies

Energy Value Units
SCF Done: -529.893073758 Eh
Zero-point correction 0.133906 Eh
Thermal correction to Energy 0.143931 Eh
Thermal correction to Enthalpy 0.144875 Eh
Thermal correction to Gibbs Free Energy 0.096805 Eh
Sum of electronic and zero-point Energies -529.759168 Eh
Sum of electronic and thermal Energies -529.749142 Eh
Sum of electronic and thermal Enthalpies -529.748198 Eh
Sum of electronic and thermal Free Energies -529.796269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -9.9220 0.0126 9.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2991 -62.4306 -57.6056 0.0093 0.4138 -0.0336

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