GENERAL INFO

Title: 000239274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN3O2
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: -1235.78687571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1745 1.6983 -1.3392 7.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5972 -119.5904 -107.6858 -11.7888 15.0048 3.1225

JOB |

Energies

Energy Value Units
SCF Done: -1235.78688772 Eh
Zero-point correction 0.181008 Eh
Thermal correction to Energy 0.196280 Eh
Thermal correction to Enthalpy 0.197224 Eh
Thermal correction to Gibbs Free Energy 0.136337 Eh
Sum of electronic and zero-point Energies -1235.605880 Eh
Sum of electronic and thermal Energies -1235.590608 Eh
Sum of electronic and thermal Enthalpies -1235.589663 Eh
Sum of electronic and thermal Free Energies -1235.650551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9076 -2.5809 -1.3333 7.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4192 -121.3942 -107.9166 -10.8651 -15.7384 -6.2596

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