GENERAL INFO

Title: 000034992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1905.11712959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6016 -4.9669 -0.0572 6.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0000 -103.9381 -99.8191 -4.7055 0.0908 0.3371

JOB |

Energies

Energy Value Units
SCF Done: -1905.11710737 Eh
Zero-point correction 0.113762 Eh
Thermal correction to Energy 0.126351 Eh
Thermal correction to Enthalpy 0.127295 Eh
Thermal correction to Gibbs Free Energy 0.073298 Eh
Sum of electronic and zero-point Energies -1905.003345 Eh
Sum of electronic and thermal Energies -1904.990757 Eh
Sum of electronic and thermal Enthalpies -1904.989812 Eh
Sum of electronic and thermal Free Energies -1905.043809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6225 4.0337 -0.0709 6.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0480 -104.0183 -99.8161 -5.0406 0.0456 -0.3530

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