GENERAL INFO

Title: 000035562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 3 N 5 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: -2078.18289875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1923 5.1632 -0.9705 7.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0192 -122.9749 -128.2965 2.1891 5.8172 0.0346

JOB |

Energies

Energy Value Units
SCF Done: -2078.18288785 Eh
Zero-point correction 0.213852 Eh
Thermal correction to Energy 0.232944 Eh
Thermal correction to Enthalpy 0.233888 Eh
Thermal correction to Gibbs Free Energy 0.163223 Eh
Sum of electronic and zero-point Energies -2077.969035 Eh
Sum of electronic and thermal Energies -2077.949944 Eh
Sum of electronic and thermal Enthalpies -2077.948999 Eh
Sum of electronic and thermal Free Energies -2078.019665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6003 4.1422 2.4580 7.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6120 -119.6221 -127.7571 -1.6588 6.7688 0.4448

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