GENERAL INFO

Title: 000044564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 1 N 3 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: -1497.13017045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.1457 0.0007 7.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3687 -154.7734 -124.4374 -0.0023 0.0179 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1497.13017045 Eh
Zero-point correction 0.167066 Eh
Thermal correction to Energy 0.186408 Eh
Thermal correction to Enthalpy 0.187353 Eh
Thermal correction to Gibbs Free Energy 0.116792 Eh
Sum of electronic and zero-point Energies -1496.963104 Eh
Sum of electronic and thermal Energies -1496.943762 Eh
Sum of electronic and thermal Enthalpies -1496.942818 Eh
Sum of electronic and thermal Free Energies -1497.013378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.1457 0.0007 7.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3687 -157.8546 -124.4374 0.0009 -0.0179 -0.0017

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