GENERAL INFO

Title: 000222248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N5
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: -1655.42293405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1891 -1.8455 0.1175 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9617 -131.9610 -126.7652 -4.9936 0.4305 0.4881

JOB |

Energies

Energy Value Units
SCF Done: -1655.42290392 Eh
Zero-point correction 0.196620 Eh
Thermal correction to Energy 0.212770 Eh
Thermal correction to Enthalpy 0.213714 Eh
Thermal correction to Gibbs Free Energy 0.151262 Eh
Sum of electronic and zero-point Energies -1655.226284 Eh
Sum of electronic and thermal Energies -1655.210134 Eh
Sum of electronic and thermal Enthalpies -1655.209190 Eh
Sum of electronic and thermal Free Energies -1655.271642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4574 -1.6458 0.0223 2.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2748 -129.5841 -126.7252 -9.4289 -0.0314 0.0815

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