GENERAL INFO

Title: 000257026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl3N3O5
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: -2226.38709700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0409 -1.2199 -0.0002 2.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4874 -141.5790 -125.7101 -0.1027 0.0023 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -2226.38708371 Eh
Zero-point correction 0.125812 Eh
Thermal correction to Energy 0.142562 Eh
Thermal correction to Enthalpy 0.143506 Eh
Thermal correction to Gibbs Free Energy 0.079193 Eh
Sum of electronic and zero-point Energies -2226.261272 Eh
Sum of electronic and thermal Energies -2226.244522 Eh
Sum of electronic and thermal Enthalpies -2226.243577 Eh
Sum of electronic and thermal Free Energies -2226.307890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0603 -1.1871 0.0006 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6004 -141.5280 -125.7101 -0.7166 0.0026 -0.0035

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