GENERAL INFO

Title: 000032613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 6 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: -3327.04795740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4466 -1.6885 -0.6706 6.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9920 -160.2455 -151.2031 -5.5050 -0.6920 -0.6913

JOB |

Energies

Energy Value Units
SCF Done: -3327.04796577 Eh
Zero-point correction 0.187492 Eh
Thermal correction to Energy 0.209097 Eh
Thermal correction to Enthalpy 0.210041 Eh
Thermal correction to Gibbs Free Energy 0.130838 Eh
Sum of electronic and zero-point Energies -3326.860474 Eh
Sum of electronic and thermal Energies -3326.838869 Eh
Sum of electronic and thermal Enthalpies -3326.837925 Eh
Sum of electronic and thermal Free Energies -3326.917127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6448 -3.5684 -0.5114 6.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4664 -153.8510 -151.1142 -12.0321 -0.7651 0.2388

Report data Creative Commons License
This HTML file Creative Commons License