GENERAL INFO

Title: 000267343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3N3O2
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: -2041.51447166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1728 0.1908 0.0205 0.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4964 -124.2326 -118.1588 3.1252 -0.0597 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -2041.51445926 Eh
Zero-point correction 0.165758 Eh
Thermal correction to Energy 0.182667 Eh
Thermal correction to Enthalpy 0.183611 Eh
Thermal correction to Gibbs Free Energy 0.117220 Eh
Sum of electronic and zero-point Energies -2041.348702 Eh
Sum of electronic and thermal Energies -2041.331792 Eh
Sum of electronic and thermal Enthalpies -2041.330848 Eh
Sum of electronic and thermal Free Energies -2041.397240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1594 0.2020 -0.0187 0.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7629 -123.8985 -118.1568 -1.6614 -0.1214 -0.0699

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