GENERAL INFO

Title: 000027661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 6
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: -739.108862211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0790 -0.8412 -0.8573 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0211 -74.4214 -75.3070 -11.5674 9.4076 -2.2290

JOB |

Energies

Energy Value Units
SCF Done: -739.108859687 Eh
Zero-point correction 0.161047 Eh
Thermal correction to Energy 0.173081 Eh
Thermal correction to Enthalpy 0.174025 Eh
Thermal correction to Gibbs Free Energy 0.121009 Eh
Sum of electronic and zero-point Energies -738.947813 Eh
Sum of electronic and thermal Energies -738.935779 Eh
Sum of electronic and thermal Enthalpies -738.934835 Eh
Sum of electronic and thermal Free Energies -738.987851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0146 0.8996 1.0137 3.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9927 -74.7876 -74.1829 11.2960 -9.3080 -2.7452

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