GENERAL INFO

Title: 000277172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H3Cl4N5O8
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: -3172.56396509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8069 1.6305 1.8432 2.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3590 -209.3264 -207.1125 6.2908 -16.6439 1.9078

JOB |

Energies

Energy Value Units
SCF Done: -3172.56398861 Eh
Zero-point correction 0.158157 Eh
Thermal correction to Energy 0.184754 Eh
Thermal correction to Enthalpy 0.185698 Eh
Thermal correction to Gibbs Free Energy 0.098213 Eh
Sum of electronic and zero-point Energies -3172.405832 Eh
Sum of electronic and thermal Energies -3172.379235 Eh
Sum of electronic and thermal Enthalpies -3172.378290 Eh
Sum of electronic and thermal Free Energies -3172.465775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7596 -2.2580 -1.0140 2.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4616 -208.0139 -209.9195 1.0051 16.6531 1.6944

Report data Creative Commons License
This HTML file Creative Commons License