GENERAL INFO

Title: 000117867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -892.560677292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7510 2.4762 -1.0175 5.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4049 -101.5977 -104.4924 -6.6577 6.3407 -11.3507

JOB |

Energies

Energy Value Units
SCF Done: -892.560691711 Eh
Zero-point correction 0.202403 Eh
Thermal correction to Energy 0.220120 Eh
Thermal correction to Enthalpy 0.221064 Eh
Thermal correction to Gibbs Free Energy 0.155454 Eh
Sum of electronic and zero-point Energies -892.358289 Eh
Sum of electronic and thermal Energies -892.340571 Eh
Sum of electronic and thermal Enthalpies -892.339627 Eh
Sum of electronic and thermal Free Energies -892.405238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7495 -2.2396 -1.4696 5.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0126 -105.7051 -101.0708 -6.2158 -7.2483 10.9094

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