GENERAL INFO

Title: 000291869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O6
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: -1366.72046792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0041 0.6168 -0.1092 6.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9854 -115.5958 -109.9011 14.7603 8.7427 -1.1458

JOB |

Energies

Energy Value Units
SCF Done: -1366.72047046 Eh
Zero-point correction 0.159512 Eh
Thermal correction to Energy 0.176744 Eh
Thermal correction to Enthalpy 0.177688 Eh
Thermal correction to Gibbs Free Energy 0.111545 Eh
Sum of electronic and zero-point Energies -1366.560959 Eh
Sum of electronic and thermal Energies -1366.543727 Eh
Sum of electronic and thermal Enthalpies -1366.542783 Eh
Sum of electronic and thermal Free Energies -1366.608925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9920 0.6060 -0.4131 6.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6975 -116.1967 -109.7052 17.6585 2.8915 1.1254

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