GENERAL INFO

Title: 000165120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -970.031356868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1916 0.0453 -3.8091 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9550 -90.3778 -125.6901 12.6909 -1.6801 3.2184

JOB |

Energies

Energy Value Units
SCF Done: -970.031334797 Eh
Zero-point correction 0.238770 Eh
Thermal correction to Energy 0.257690 Eh
Thermal correction to Enthalpy 0.258634 Eh
Thermal correction to Gibbs Free Energy 0.186859 Eh
Sum of electronic and zero-point Energies -969.792565 Eh
Sum of electronic and thermal Energies -969.773645 Eh
Sum of electronic and thermal Enthalpies -969.772701 Eh
Sum of electronic and thermal Free Energies -969.844476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3899 0.4684 -3.7120 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3148 -90.9220 -124.6824 13.0491 -1.4804 6.5652

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