GENERAL INFO

Title: 000033389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 3 N 5
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: -1886.47365412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4087 0.3125 0.0008 5.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9460 -82.8954 -103.8467 0.6522 -0.0027 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1886.47366932 Eh
Zero-point correction 0.150158 Eh
Thermal correction to Energy 0.165778 Eh
Thermal correction to Enthalpy 0.166722 Eh
Thermal correction to Gibbs Free Energy 0.102224 Eh
Sum of electronic and zero-point Energies -1886.323511 Eh
Sum of electronic and thermal Energies -1886.307891 Eh
Sum of electronic and thermal Enthalpies -1886.306947 Eh
Sum of electronic and thermal Free Energies -1886.371446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4180 -0.0356 -0.0023 5.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7387 -82.8806 -103.8468 0.3727 -0.0010 -0.0016

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