GENERAL INFO

Title: 000035502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 3 N 5 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: -1883.08732532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5455 -0.0631 0.0604 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1548 -77.6480 -96.8653 -0.1693 0.0868 -0.8746

JOB |

Energies

Energy Value Units
SCF Done: -1883.08729454 Eh
Zero-point correction 0.099343 Eh
Thermal correction to Energy 0.111989 Eh
Thermal correction to Enthalpy 0.112933 Eh
Thermal correction to Gibbs Free Energy 0.057792 Eh
Sum of electronic and zero-point Energies -1882.987951 Eh
Sum of electronic and thermal Energies -1882.975306 Eh
Sum of electronic and thermal Enthalpies -1882.974362 Eh
Sum of electronic and thermal Free Energies -1883.029503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5405 0.1853 -0.0849 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8358 -77.5783 -96.9133 0.1223 -0.1193 0.0268

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