GENERAL INFO

Title: 000129206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 3 N 6 O 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: -2282.56982792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5835 -3.0543 2.3015 3.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1322 -142.5892 -139.6450 9.6375 -3.8897 0.4349

JOB |

Energies

Energy Value Units
SCF Done: -2282.56985810 Eh
Zero-point correction 0.220217 Eh
Thermal correction to Energy 0.241396 Eh
Thermal correction to Enthalpy 0.242340 Eh
Thermal correction to Gibbs Free Energy 0.168694 Eh
Sum of electronic and zero-point Energies -2282.349641 Eh
Sum of electronic and thermal Energies -2282.328462 Eh
Sum of electronic and thermal Enthalpies -2282.327518 Eh
Sum of electronic and thermal Free Energies -2282.401165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7749 -3.7596 0.4801 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9208 -141.4102 -139.9432 5.2992 0.9174 -0.7952

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