GENERAL INFO

Title: 000134091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1891.23233321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5075 -1.2472 -2.7066 3.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7129 -110.9783 -102.2840 8.4011 -7.3445 -1.3431

JOB |

Energies

Energy Value Units
SCF Done: -1891.23243835 Eh
Zero-point correction 0.157416 Eh
Thermal correction to Energy 0.171045 Eh
Thermal correction to Enthalpy 0.171989 Eh
Thermal correction to Gibbs Free Energy 0.114733 Eh
Sum of electronic and zero-point Energies -1891.075023 Eh
Sum of electronic and thermal Energies -1891.061393 Eh
Sum of electronic and thermal Enthalpies -1891.060449 Eh
Sum of electronic and thermal Free Energies -1891.117705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8496 0.9063 -2.6285 3.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6178 -106.5326 -103.3180 11.7833 6.9484 2.2162

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