GENERAL INFO

Title: 000035552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 9 N 5 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: -4871.51300446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1786 5.0139 -0.0048 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4894 -200.5877 -202.3485 -0.4167 3.1078 0.0593

JOB |

Energies

Energy Value Units
SCF Done: -4871.51298441 Eh
Zero-point correction 0.156373 Eh
Thermal correction to Energy 0.183147 Eh
Thermal correction to Enthalpy 0.184091 Eh
Thermal correction to Gibbs Free Energy 0.092736 Eh
Sum of electronic and zero-point Energies -4871.356611 Eh
Sum of electronic and thermal Energies -4871.329838 Eh
Sum of electronic and thermal Enthalpies -4871.328893 Eh
Sum of electronic and thermal Free Energies -4871.420249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2132 -5.0126 -0.0007 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7655 -199.3942 -202.0742 0.3220 -2.9535 0.0193

Report data Creative Commons License
This HTML file Creative Commons License