GENERAL INFO

Title: 000178305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 3 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: -1735.38148352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5868 -0.5409 -3.8007 4.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9098 -85.5084 -82.6214 6.3173 -8.0385 1.2819

JOB |

Energies

Energy Value Units
SCF Done: -1735.38147193 Eh
Zero-point correction 0.066771 Eh
Thermal correction to Energy 0.077494 Eh
Thermal correction to Enthalpy 0.078438 Eh
Thermal correction to Gibbs Free Energy 0.027658 Eh
Sum of electronic and zero-point Energies -1735.314701 Eh
Sum of electronic and thermal Energies -1735.303978 Eh
Sum of electronic and thermal Enthalpies -1735.303034 Eh
Sum of electronic and thermal Free Energies -1735.353814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 1.2623 -3.6499 4.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7551 -91.0656 -84.5258 6.2130 8.3547 -5.5232

Report data Creative Commons License
This HTML file Creative Commons License