GENERAL INFO

Title: 000184352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 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: -588.974088580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2012 1.7779 -0.9981 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1834 -61.0635 -62.5943 2.2975 4.8168 -4.6583

JOB |

Energies

Energy Value Units
SCF Done: -588.974069179 Eh
Zero-point correction 0.152109 Eh
Thermal correction to Energy 0.163302 Eh
Thermal correction to Enthalpy 0.164246 Eh
Thermal correction to Gibbs Free Energy 0.114879 Eh
Sum of electronic and zero-point Energies -588.821960 Eh
Sum of electronic and thermal Energies -588.810767 Eh
Sum of electronic and thermal Enthalpies -588.809823 Eh
Sum of electronic and thermal Free Energies -588.859190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4870 1.6644 1.0903 2.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4452 -62.2798 -61.0611 -3.2955 3.9007 4.8994

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