GENERAL INFO

Title: 000035097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 4 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: -2329.81353918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7728 1.6088 0.0101 7.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3633 -115.7610 -117.4195 1.1082 0.0081 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -2329.81348508 Eh
Zero-point correction 0.153377 Eh
Thermal correction to Energy 0.169551 Eh
Thermal correction to Enthalpy 0.170495 Eh
Thermal correction to Gibbs Free Energy 0.104580 Eh
Sum of electronic and zero-point Energies -2329.660108 Eh
Sum of electronic and thermal Energies -2329.643934 Eh
Sum of electronic and thermal Enthalpies -2329.642990 Eh
Sum of electronic and thermal Free Energies -2329.708905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4686 -2.6878 -0.0130 7.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5531 -114.3289 -117.4187 -4.7598 -0.0226 0.0207

Report data Creative Commons License
This HTML file Creative Commons License