GENERAL INFO

Title: 000219746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O
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: -1215.87066655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9488 -0.6249 0.1121 9.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6683 -94.7404 -113.4141 -3.0001 0.0414 -0.5845

JOB |

Energies

Energy Value Units
SCF Done: -1215.87064544 Eh
Zero-point correction 0.192095 Eh
Thermal correction to Energy 0.207074 Eh
Thermal correction to Enthalpy 0.208018 Eh
Thermal correction to Gibbs Free Energy 0.147882 Eh
Sum of electronic and zero-point Energies -1215.678551 Eh
Sum of electronic and thermal Energies -1215.663572 Eh
Sum of electronic and thermal Enthalpies -1215.662628 Eh
Sum of electronic and thermal Free Energies -1215.722763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9214 0.9735 -0.0163 9.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2853 -96.4033 -113.4322 -7.8867 -0.0799 -0.0044

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