GENERAL INFO

Title: 000277669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N5O2
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: -1843.60768265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1006 -2.1394 -1.3145 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7083 -146.0494 -146.1287 -7.1793 -3.6746 -4.9302

JOB |

Energies

Energy Value Units
SCF Done: -1843.60767483 Eh
Zero-point correction 0.205318 Eh
Thermal correction to Energy 0.224765 Eh
Thermal correction to Enthalpy 0.225709 Eh
Thermal correction to Gibbs Free Energy 0.153155 Eh
Sum of electronic and zero-point Energies -1843.402357 Eh
Sum of electronic and thermal Energies -1843.382910 Eh
Sum of electronic and thermal Enthalpies -1843.381965 Eh
Sum of electronic and thermal Free Energies -1843.454520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2358 -2.3884 -0.1126 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4567 -150.0407 -142.1345 -9.2342 -0.4957 -2.5826

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