GENERAL INFO

Title: 000019799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 N 3
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: -1393.83286759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9720 0.2636 0.0029 5.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7802 -86.8131 -92.0427 1.4140 -1.0525 4.7027

JOB |

Energies

Energy Value Units
SCF Done: -1393.83292949 Eh
Zero-point correction 0.161797 Eh
Thermal correction to Energy 0.175077 Eh
Thermal correction to Enthalpy 0.176021 Eh
Thermal correction to Gibbs Free Energy 0.120656 Eh
Sum of electronic and zero-point Energies -1393.671133 Eh
Sum of electronic and thermal Energies -1393.657852 Eh
Sum of electronic and thermal Enthalpies -1393.656908 Eh
Sum of electronic and thermal Free Energies -1393.712273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9769 -0.0851 -0.0326 5.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6820 -84.1741 -94.7362 -1.5465 -0.0505 -1.1868

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