GENERAL INFO

Title: 000270746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl3N3O
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: -1965.19201589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1819 0.0071 2.8478 5.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8672 -110.8998 -121.0221 0.0176 7.1169 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -1965.19201687 Eh
Zero-point correction 0.138779 Eh
Thermal correction to Energy 0.153107 Eh
Thermal correction to Enthalpy 0.154051 Eh
Thermal correction to Gibbs Free Energy 0.096431 Eh
Sum of electronic and zero-point Energies -1965.053238 Eh
Sum of electronic and thermal Energies -1965.038910 Eh
Sum of electronic and thermal Enthalpies -1965.037966 Eh
Sum of electronic and thermal Free Energies -1965.095585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1765 -0.0055 -2.8558 5.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4410 -110.8998 -121.1406 -0.0152 -7.9260 -0.0150

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