GENERAL INFO

Title: 000279020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl2N5
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: -1656.59758813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3044 0.0963 0.1150 4.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5274 -126.2290 -126.2497 -0.3377 -0.4191 0.2555

JOB |

Energies

Energy Value Units
SCF Done: -1656.59763248 Eh
Zero-point correction 0.214635 Eh
Thermal correction to Energy 0.232777 Eh
Thermal correction to Enthalpy 0.233721 Eh
Thermal correction to Gibbs Free Energy 0.166379 Eh
Sum of electronic and zero-point Energies -1656.382997 Eh
Sum of electronic and thermal Energies -1656.364855 Eh
Sum of electronic and thermal Enthalpies -1656.363911 Eh
Sum of electronic and thermal Free Energies -1656.431254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2993 -0.2546 -0.0086 4.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9365 -125.9293 -126.4850 1.3879 0.1076 -0.0665

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