GENERAL INFO

Title: 000096297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 N 4
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: -1447.89628827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6867 4.0594 0.0006 7.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7749 -86.6659 -100.6742 0.8609 -0.0051 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1447.89627048 Eh
Zero-point correction 0.154621 Eh
Thermal correction to Energy 0.168011 Eh
Thermal correction to Enthalpy 0.168955 Eh
Thermal correction to Gibbs Free Energy 0.113071 Eh
Sum of electronic and zero-point Energies -1447.741650 Eh
Sum of electronic and thermal Energies -1447.728259 Eh
Sum of electronic and thermal Enthalpies -1447.727315 Eh
Sum of electronic and thermal Free Energies -1447.783199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0177 3.4573 -0.0006 7.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6170 -84.7299 -100.6742 -0.2380 -0.0039 -0.0013

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