GENERAL INFO

Title: 000034947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 5
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: -1579.34469900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 -4.7221 -0.3854 4.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3071 -102.7392 -118.7800 -10.1853 -0.4277 0.6806

JOB |

Energies

Energy Value Units
SCF Done: -1579.34467042 Eh
Zero-point correction 0.185934 Eh
Thermal correction to Energy 0.200987 Eh
Thermal correction to Enthalpy 0.201931 Eh
Thermal correction to Gibbs Free Energy 0.141000 Eh
Sum of electronic and zero-point Energies -1579.158737 Eh
Sum of electronic and thermal Energies -1579.143683 Eh
Sum of electronic and thermal Enthalpies -1579.142739 Eh
Sum of electronic and thermal Free Energies -1579.203670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 4.8131 -0.0422 4.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7149 -94.9821 -118.7891 -9.8172 0.3049 0.0880

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