GENERAL INFO

Title: 000175921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 Cl 4 N 3
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: -2386.23766911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9106 -0.0009 -0.3880 4.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0200 -120.2340 -125.5268 -0.0176 -9.6656 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -2386.23767505 Eh
Zero-point correction 0.107934 Eh
Thermal correction to Energy 0.123421 Eh
Thermal correction to Enthalpy 0.124365 Eh
Thermal correction to Gibbs Free Energy 0.061861 Eh
Sum of electronic and zero-point Energies -2386.129741 Eh
Sum of electronic and thermal Energies -2386.114254 Eh
Sum of electronic and thermal Enthalpies -2386.113310 Eh
Sum of electronic and thermal Free Energies -2386.175814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9142 0.0002 -0.3384 4.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6594 -120.2341 -125.2338 -0.0073 8.8808 0.0021

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