GENERAL INFO

Title: 000035281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 3 N 4 O 1
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: -1827.81903463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1411 8.8282 0.4759 8.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3830 -83.8713 -89.6182 16.6364 1.6916 0.2061

JOB |

Energies

Energy Value Units
SCF Done: -1827.81903131 Eh
Zero-point correction 0.081989 Eh
Thermal correction to Energy 0.093925 Eh
Thermal correction to Enthalpy 0.094869 Eh
Thermal correction to Gibbs Free Energy 0.041913 Eh
Sum of electronic and zero-point Energies -1827.737043 Eh
Sum of electronic and thermal Energies -1827.725107 Eh
Sum of electronic and thermal Enthalpies -1827.724162 Eh
Sum of electronic and thermal Free Energies -1827.777119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9536 -8.8622 -0.1443 8.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8924 -86.1854 -89.6196 22.7030 -0.3886 -0.0409

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