GENERAL INFO

Title: 000202713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1447.79990256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8160 -3.8144 -0.0765 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3632 -91.9881 -93.9538 6.3271 6.7337 3.6948

JOB |

Energies

Energy Value Units
SCF Done: -1447.79983845 Eh
Zero-point correction 0.153784 Eh
Thermal correction to Energy 0.167004 Eh
Thermal correction to Enthalpy 0.167949 Eh
Thermal correction to Gibbs Free Energy 0.112696 Eh
Sum of electronic and zero-point Energies -1447.646055 Eh
Sum of electronic and thermal Energies -1447.632834 Eh
Sum of electronic and thermal Enthalpies -1447.631890 Eh
Sum of electronic and thermal Free Energies -1447.687143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0657 -4.0859 -0.1465 4.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8169 -92.6142 -95.3059 -3.8599 5.8912 -2.0912

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