GENERAL INFO

Title: 000034195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1304.12995954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7584 -3.6704 0.0003 4.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1837 -87.8578 -105.9721 0.0974 -0.0020 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1304.12999642 Eh
Zero-point correction 0.090295 Eh
Thermal correction to Energy 0.102255 Eh
Thermal correction to Enthalpy 0.103199 Eh
Thermal correction to Gibbs Free Energy 0.050790 Eh
Sum of electronic and zero-point Energies -1304.039702 Eh
Sum of electronic and thermal Energies -1304.027741 Eh
Sum of electronic and thermal Enthalpies -1304.026797 Eh
Sum of electronic and thermal Free Energies -1304.079206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4547 -3.8009 0.0003 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3008 -86.6839 -105.9724 -2.7545 -0.0014 -0.0047

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