GENERAL INFO

Title: 000283703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6ClN3O4
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: -1422.78222992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5938 3.8306 -0.0001 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7407 -124.4053 -124.9422 2.1992 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1422.78220908 Eh
Zero-point correction 0.171608 Eh
Thermal correction to Energy 0.187925 Eh
Thermal correction to Enthalpy 0.188869 Eh
Thermal correction to Gibbs Free Energy 0.126070 Eh
Sum of electronic and zero-point Energies -1422.610601 Eh
Sum of electronic and thermal Energies -1422.594284 Eh
Sum of electronic and thermal Enthalpies -1422.593340 Eh
Sum of electronic and thermal Free Energies -1422.656139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4606 -3.8491 0.0001 3.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6035 -123.1208 -124.9420 -4.6379 0.0002 -0.0002

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