GENERAL INFO

Title: 000126797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 3 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: -1733.64043422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7837 6.5588 -4.6950 8.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9345 -127.7023 -126.7432 4.7899 -0.9772 -3.0983

JOB |

Energies

Energy Value Units
SCF Done: -1733.64044406 Eh
Zero-point correction 0.205781 Eh
Thermal correction to Energy 0.224123 Eh
Thermal correction to Enthalpy 0.225067 Eh
Thermal correction to Gibbs Free Energy 0.157142 Eh
Sum of electronic and zero-point Energies -1733.434663 Eh
Sum of electronic and thermal Energies -1733.416321 Eh
Sum of electronic and thermal Enthalpies -1733.415377 Eh
Sum of electronic and thermal Free Energies -1733.483302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5366 6.6760 4.6164 8.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9249 -128.2073 -128.7424 -6.1238 -2.2795 1.5843

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