GENERAL INFO

Title: 000000006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 4
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: -1099.87256916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 -4.5078 0.0092 4.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7646 -79.8574 -78.2863 0.9152 0.0086 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1099.87259432 Eh
Zero-point correction 0.091206 Eh
Thermal correction to Energy 0.101292 Eh
Thermal correction to Enthalpy 0.102237 Eh
Thermal correction to Gibbs Free Energy 0.054177 Eh
Sum of electronic and zero-point Energies -1099.781389 Eh
Sum of electronic and thermal Energies -1099.771302 Eh
Sum of electronic and thermal Enthalpies -1099.770358 Eh
Sum of electronic and thermal Free Energies -1099.818418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6881 -4.4557 0.0092 4.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3797 -81.5839 -78.2869 3.0003 0.0119 0.0065

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