GENERAL INFO

Title: 000285147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2N5
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: -1500.73342769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7474 -1.7512 0.0193 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4154 -102.1460 -100.9035 9.7243 -0.3750 -0.2525

JOB |

Energies

Energy Value Units
SCF Done: -1500.73342495 Eh
Zero-point correction 0.126097 Eh
Thermal correction to Energy 0.138889 Eh
Thermal correction to Enthalpy 0.139833 Eh
Thermal correction to Gibbs Free Energy 0.083896 Eh
Sum of electronic and zero-point Energies -1500.607328 Eh
Sum of electronic and thermal Energies -1500.594536 Eh
Sum of electronic and thermal Enthalpies -1500.593592 Eh
Sum of electronic and thermal Free Energies -1500.649529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7331 -1.7568 -0.0417 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8594 -101.3811 -100.9161 -10.8415 -0.1884 -0.0831

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