GENERAL INFO

Title: 000230273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl3N4O2
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: -2097.94092605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 0.7224 0.2322 0.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6100 -134.0896 -144.5894 0.6255 3.9562 13.9096

JOB |

Energies

Energy Value Units
SCF Done: -2097.94092238 Eh
Zero-point correction 0.204174 Eh
Thermal correction to Energy 0.222922 Eh
Thermal correction to Enthalpy 0.223866 Eh
Thermal correction to Gibbs Free Energy 0.154212 Eh
Sum of electronic and zero-point Energies -2097.736748 Eh
Sum of electronic and thermal Energies -2097.718000 Eh
Sum of electronic and thermal Enthalpies -2097.717056 Eh
Sum of electronic and thermal Free Energies -2097.786710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 -0.2791 -0.7050 0.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5430 -142.3445 -124.3553 11.9081 -2.8893 0.0097

Report data Creative Commons License
This HTML file Creative Commons License