GENERAL INFO

Title: 000186177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -2172.90569518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5606 -0.8751 3.5122 5.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2152 -131.8988 -133.7113 3.8505 11.0011 -3.0992

JOB |

Energies

Energy Value Units
SCF Done: -2172.90567988 Eh
Zero-point correction 0.192150 Eh
Thermal correction to Energy 0.211766 Eh
Thermal correction to Enthalpy 0.212710 Eh
Thermal correction to Gibbs Free Energy 0.141666 Eh
Sum of electronic and zero-point Energies -2172.713530 Eh
Sum of electronic and thermal Energies -2172.693914 Eh
Sum of electronic and thermal Enthalpies -2172.692970 Eh
Sum of electronic and thermal Free Energies -2172.764014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7610 -1.0534 3.1817 5.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6166 -130.9741 -135.3200 0.9873 13.2579 -2.3107

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