GENERAL INFO

Title: 000006953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3221
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: -1304.14719270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4886 0.0004 0.0003 0.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6014 -119.9318 -91.8454 0.0014 -0.0011 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1304.14719270 Eh
Zero-point correction 0.091747 Eh
Thermal correction to Energy 0.103705 Eh
Thermal correction to Enthalpy 0.104649 Eh
Thermal correction to Gibbs Free Energy 0.051929 Eh
Sum of electronic and zero-point Energies -1304.055445 Eh
Sum of electronic and thermal Energies -1304.043488 Eh
Sum of electronic and thermal Enthalpies -1304.042544 Eh
Sum of electronic and thermal Free Energies -1304.095264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4886 -0.0001 -0.0003 0.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8127 -119.9318 -91.8454 0.0008 0.0011 -0.0051

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