GENERAL INFO

Title: 000031650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 N 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: -1525.14970881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6251 0.0214 -3.8000 3.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3246 -110.6298 -101.6820 -0.0897 14.3821 -0.0476

JOB |

Energies

Energy Value Units
SCF Done: -1525.14970874 Eh
Zero-point correction 0.187395 Eh
Thermal correction to Energy 0.201662 Eh
Thermal correction to Enthalpy 0.202607 Eh
Thermal correction to Gibbs Free Energy 0.143595 Eh
Sum of electronic and zero-point Energies -1524.962314 Eh
Sum of electronic and thermal Energies -1524.948046 Eh
Sum of electronic and thermal Enthalpies -1524.947102 Eh
Sum of electronic and thermal Free Energies -1525.006114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 0.0205 -3.7996 3.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1493 -110.6298 -102.5026 -0.1015 14.7653 -0.0443

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