GENERAL INFO

Title: 000280968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176196
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: -1382.65419806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8518 1.8876 0.0003 2.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3090 -97.7175 -118.1132 -3.9860 0.0002 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1382.65416227 Eh
Zero-point correction 0.144532 Eh
Thermal correction to Energy 0.160395 Eh
Thermal correction to Enthalpy 0.161339 Eh
Thermal correction to Gibbs Free Energy 0.097818 Eh
Sum of electronic and zero-point Energies -1382.509631 Eh
Sum of electronic and thermal Energies -1382.493767 Eh
Sum of electronic and thermal Enthalpies -1382.492823 Eh
Sum of electronic and thermal Free Energies -1382.556345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1321 1.5640 0.0003 2.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2565 -97.8750 -118.1124 1.9999 -0.0011 -0.0087

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