GENERAL INFO

Title: 000242242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2N5
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: -1657.85953504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6809 3.7775 0.8632 6.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9508 -105.1746 -131.2179 -1.9187 -0.1448 2.5751

JOB |

Energies

Energy Value Units
SCF Done: -1657.85954215 Eh
Zero-point correction 0.240761 Eh
Thermal correction to Energy 0.259428 Eh
Thermal correction to Enthalpy 0.260372 Eh
Thermal correction to Gibbs Free Energy 0.191694 Eh
Sum of electronic and zero-point Energies -1657.618781 Eh
Sum of electronic and thermal Energies -1657.600114 Eh
Sum of electronic and thermal Enthalpies -1657.599170 Eh
Sum of electronic and thermal Free Energies -1657.667848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0858 -3.1936 -0.2302 6.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8794 -104.2262 -131.2498 -2.7122 -0.3539 2.3071

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