GENERAL INFO

Title: 000163005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 3 O 1
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: -1507.07379058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3669 0.0116 0.3950 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1996 -104.4336 -101.8585 2.5753 14.2948 0.1589

JOB |

Energies

Energy Value Units
SCF Done: -1507.07378199 Eh
Zero-point correction 0.172788 Eh
Thermal correction to Energy 0.187221 Eh
Thermal correction to Enthalpy 0.188165 Eh
Thermal correction to Gibbs Free Energy 0.128470 Eh
Sum of electronic and zero-point Energies -1506.900994 Eh
Sum of electronic and thermal Energies -1506.886561 Eh
Sum of electronic and thermal Enthalpies -1506.885617 Eh
Sum of electronic and thermal Free Energies -1506.945312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3629 0.2650 -0.3390 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3615 -104.3616 -101.4975 -0.5975 -14.8049 0.3564

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