GENERAL INFO

Title: 000202714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121140
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: -1447.80084322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 3.9037 0.0012 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0399 -104.6731 -95.9654 -0.0065 3.8329 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1447.80084054 Eh
Zero-point correction 0.153884 Eh
Thermal correction to Energy 0.167040 Eh
Thermal correction to Enthalpy 0.167985 Eh
Thermal correction to Gibbs Free Energy 0.113046 Eh
Sum of electronic and zero-point Energies -1447.646956 Eh
Sum of electronic and thermal Energies -1447.633800 Eh
Sum of electronic and thermal Enthalpies -1447.632856 Eh
Sum of electronic and thermal Free Energies -1447.687795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.9038 0.0005 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7037 -102.4723 -95.3007 0.0055 -5.4296 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License