GENERAL INFO

Title: 000240638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O6
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: -1591.65952547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2844 4.7208 -0.0002 5.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4472 -159.1153 -138.0344 5.3443 -0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1591.65952378 Eh
Zero-point correction 0.209957 Eh
Thermal correction to Energy 0.232043 Eh
Thermal correction to Enthalpy 0.232987 Eh
Thermal correction to Gibbs Free Energy 0.153905 Eh
Sum of electronic and zero-point Energies -1591.449567 Eh
Sum of electronic and thermal Energies -1591.427481 Eh
Sum of electronic and thermal Enthalpies -1591.426536 Eh
Sum of electronic and thermal Free Energies -1591.505619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2961 -4.7151 0.0002 5.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4603 -157.0510 -138.0344 -4.9520 0.0012 0.0001

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