GENERAL INFO

Title: 000124425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 3 N 4 O 2
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: -2023.03601029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5957 0.0807 1.2897 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5265 -132.8500 -124.8430 -2.4655 -2.9035 -0.0519

JOB |

Energies

Energy Value Units
SCF Done: -2023.03600567 Eh
Zero-point correction 0.214249 Eh
Thermal correction to Energy 0.233460 Eh
Thermal correction to Enthalpy 0.234405 Eh
Thermal correction to Gibbs Free Energy 0.159365 Eh
Sum of electronic and zero-point Energies -2022.821757 Eh
Sum of electronic and thermal Energies -2022.802545 Eh
Sum of electronic and thermal Enthalpies -2022.801601 Eh
Sum of electronic and thermal Free Energies -2022.876640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6081 0.2799 1.2454 2.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9863 -132.4572 -124.6620 -2.7351 -2.9583 0.5360

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