GENERAL INFO

Title: 000034994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1983.63310728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6015 -5.4608 0.1037 6.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1045 -113.5984 -112.2760 -1.6549 0.3164 -0.1862

JOB |

Energies

Energy Value Units
SCF Done: -1983.63303650 Eh
Zero-point correction 0.169038 Eh
Thermal correction to Energy 0.183875 Eh
Thermal correction to Enthalpy 0.184820 Eh
Thermal correction to Gibbs Free Energy 0.125439 Eh
Sum of electronic and zero-point Energies -1983.463998 Eh
Sum of electronic and thermal Energies -1983.449161 Eh
Sum of electronic and thermal Enthalpies -1983.448217 Eh
Sum of electronic and thermal Free Energies -1983.507598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3890 4.8489 -0.1686 6.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0918 -110.7535 -112.2734 4.4753 -0.4337 -0.1462

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