GENERAL INFO

Title: 000099639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1853.13567947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6101 -0.2482 0.3776 4.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7653 -103.5066 -102.7979 -0.6279 1.8499 -0.4159

JOB |

Energies

Energy Value Units
SCF Done: -1853.13561611 Eh
Zero-point correction 0.149347 Eh
Thermal correction to Energy 0.164274 Eh
Thermal correction to Enthalpy 0.165218 Eh
Thermal correction to Gibbs Free Energy 0.105387 Eh
Sum of electronic and zero-point Energies -1852.986269 Eh
Sum of electronic and thermal Energies -1852.971342 Eh
Sum of electronic and thermal Enthalpies -1852.970398 Eh
Sum of electronic and thermal Free Energies -1853.030230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6262 -0.2155 0.1241 4.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3472 -103.0825 -103.3451 -0.8263 0.7579 -0.4582

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