GENERAL INFO

Title: 000238015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2N5
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: -1579.35578252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7462 -1.6894 0.1964 5.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9412 -87.8602 -118.9275 -6.3443 0.3348 -0.9733

JOB |

Energies

Energy Value Units
SCF Done: -1579.35578504 Eh
Zero-point correction 0.185674 Eh
Thermal correction to Energy 0.201198 Eh
Thermal correction to Enthalpy 0.202142 Eh
Thermal correction to Gibbs Free Energy 0.141735 Eh
Sum of electronic and zero-point Energies -1579.170111 Eh
Sum of electronic and thermal Energies -1579.154587 Eh
Sum of electronic and thermal Enthalpies -1579.153643 Eh
Sum of electronic and thermal Free Energies -1579.214051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7573 -1.6626 -0.0060 5.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5942 -87.9839 -118.9655 7.4223 -0.0314 -0.0626

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