GENERAL INFO

Title: 000096786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 4 O 1
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: -1215.88229905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3956 1.3473 -0.4934 7.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0963 -107.9248 -111.4362 -12.7435 4.5154 -3.4795

JOB |

Energies

Energy Value Units
SCF Done: -1215.88230913 Eh
Zero-point correction 0.192895 Eh
Thermal correction to Energy 0.207533 Eh
Thermal correction to Enthalpy 0.208477 Eh
Thermal correction to Gibbs Free Energy 0.149668 Eh
Sum of electronic and zero-point Energies -1215.689414 Eh
Sum of electronic and thermal Energies -1215.674776 Eh
Sum of electronic and thermal Enthalpies -1215.673832 Eh
Sum of electronic and thermal Free Energies -1215.732641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3726 -1.4894 0.4243 7.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4416 -107.5195 -111.6196 12.6978 -4.3010 -3.3776

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