GENERAL INFO

Title: 000236476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl2N3O8
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: -2182.62479702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8875 -1.9275 -2.2916 5.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3847 -178.0926 -169.6053 3.3122 5.1825 10.0100

JOB |

Energies

Energy Value Units
SCF Done: -2182.62480966 Eh
Zero-point correction 0.174435 Eh
Thermal correction to Energy 0.197420 Eh
Thermal correction to Enthalpy 0.198364 Eh
Thermal correction to Gibbs Free Energy 0.116826 Eh
Sum of electronic and zero-point Energies -2182.450375 Eh
Sum of electronic and thermal Energies -2182.427390 Eh
Sum of electronic and thermal Enthalpies -2182.426446 Eh
Sum of electronic and thermal Free Energies -2182.507984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0236 0.7273 -2.6626 5.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6919 -183.9926 -165.0001 0.2778 -4.7021 -3.7438

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