GENERAL INFO

Title: 000104625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87076
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: -739.299924876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 -0.2875 -1.0146 1.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2969 -67.0113 -75.5741 3.0010 7.6652 -5.8081

JOB |

Energies

Energy Value Units
SCF Done: -739.299916093 Eh
Zero-point correction 0.159916 Eh
Thermal correction to Energy 0.174036 Eh
Thermal correction to Enthalpy 0.174980 Eh
Thermal correction to Gibbs Free Energy 0.116420 Eh
Sum of electronic and zero-point Energies -739.140000 Eh
Sum of electronic and thermal Energies -739.125880 Eh
Sum of electronic and thermal Enthalpies -739.124936 Eh
Sum of electronic and thermal Free Energies -739.183496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7531 0.3666 1.0421 1.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4182 -68.1418 -75.4829 -2.9991 -7.7324 -6.6140

Report data Creative Commons License
This HTML file Creative Commons License