GENERAL INFO

Title: 000276057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2N3O3
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: -1696.52581812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7511 -4.5660 -1.0822 6.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6632 -123.1610 -117.2571 14.4317 3.5030 1.6290

JOB |

Energies

Energy Value Units
SCF Done: -1696.52581397 Eh
Zero-point correction 0.206868 Eh
Thermal correction to Energy 0.225235 Eh
Thermal correction to Enthalpy 0.226179 Eh
Thermal correction to Gibbs Free Energy 0.156898 Eh
Sum of electronic and zero-point Energies -1696.318946 Eh
Sum of electronic and thermal Energies -1696.300579 Eh
Sum of electronic and thermal Enthalpies -1696.299635 Eh
Sum of electronic and thermal Free Energies -1696.368916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9576 4.4762 0.6251 6.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9873 -121.3686 -117.8162 -17.2952 -2.2668 1.3150

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