GENERAL INFO

Title: 000032971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 2 N 4 O 5
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: -2050.56510631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 8.9625 -0.0007 8.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8863 -159.6161 -153.5424 -0.0067 0.0074 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2050.56510631 Eh
Zero-point correction 0.185260 Eh
Thermal correction to Energy 0.204543 Eh
Thermal correction to Enthalpy 0.205487 Eh
Thermal correction to Gibbs Free Energy 0.133943 Eh
Sum of electronic and zero-point Energies -2050.379846 Eh
Sum of electronic and thermal Energies -2050.360564 Eh
Sum of electronic and thermal Enthalpies -2050.359619 Eh
Sum of electronic and thermal Free Energies -2050.431163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 8.9625 -0.0007 8.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8861 -162.3714 -153.5424 0.0022 0.0074 0.0012

Report data Creative Commons License
This HTML file Creative Commons License