GENERAL INFO

Title: 000090462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 3 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: -1007.17411385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4938 0.0928 -1.2839 4.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0794 -89.2434 -82.6432 2.4636 8.2831 0.0550

JOB |

Energies

Energy Value Units
SCF Done: -1007.17405873 Eh
Zero-point correction 0.131039 Eh
Thermal correction to Energy 0.141434 Eh
Thermal correction to Enthalpy 0.142378 Eh
Thermal correction to Gibbs Free Energy 0.093720 Eh
Sum of electronic and zero-point Energies -1007.043019 Eh
Sum of electronic and thermal Energies -1007.032625 Eh
Sum of electronic and thermal Enthalpies -1007.031680 Eh
Sum of electronic and thermal Free Energies -1007.080339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5675 0.1983 -0.9756 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4411 -89.1079 -81.3357 2.9274 8.2169 0.5613

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