GENERAL INFO

Title: 000232678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClN3O6
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: -1382.77377939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5933 3.0023 -2.1957 6.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8740 -117.4624 -111.1492 4.0188 -0.6085 1.2976

JOB |

Energies

Energy Value Units
SCF Done: -1382.77373883 Eh
Zero-point correction 0.148682 Eh
Thermal correction to Energy 0.165700 Eh
Thermal correction to Enthalpy 0.166644 Eh
Thermal correction to Gibbs Free Energy 0.101938 Eh
Sum of electronic and zero-point Energies -1382.625057 Eh
Sum of electronic and thermal Energies -1382.608039 Eh
Sum of electronic and thermal Enthalpies -1382.607095 Eh
Sum of electronic and thermal Free Energies -1382.671801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4328 3.5653 -1.7025 6.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9670 -119.2160 -110.7395 2.8893 -0.1383 0.0200

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