GENERAL INFO

Title: 000227500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl2N5
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: -1616.18480619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5898 0.9174 1.4263 1.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9174 -116.6355 -118.7855 3.4840 0.7410 -2.5611

JOB |

Energies

Energy Value Units
SCF Done: -1616.18484057 Eh
Zero-point correction 0.168980 Eh
Thermal correction to Energy 0.183580 Eh
Thermal correction to Enthalpy 0.184524 Eh
Thermal correction to Gibbs Free Energy 0.125894 Eh
Sum of electronic and zero-point Energies -1616.015860 Eh
Sum of electronic and thermal Energies -1616.001261 Eh
Sum of electronic and thermal Enthalpies -1616.000316 Eh
Sum of electronic and thermal Free Energies -1616.058946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6181 0.6948 -1.5357 1.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2485 -116.2067 -119.4120 -3.4531 1.7715 2.3942

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