GENERAL INFO

Title: 000003878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1540.04834479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2454 -1.4396 -3.2646 3.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2796 -105.1119 -104.9067 11.1272 -4.9280 -1.1165

JOB |

Energies

Energy Value Units
SCF Done: -1540.04837439 Eh
Zero-point correction 0.155751 Eh
Thermal correction to Energy 0.169939 Eh
Thermal correction to Enthalpy 0.170884 Eh
Thermal correction to Gibbs Free Energy 0.113831 Eh
Sum of electronic and zero-point Energies -1539.892623 Eh
Sum of electronic and thermal Energies -1539.878435 Eh
Sum of electronic and thermal Enthalpies -1539.877491 Eh
Sum of electronic and thermal Free Energies -1539.934544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1815 -0.6974 3.5216 3.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3318 -101.4944 -106.3036 -13.7500 -0.7465 0.6493

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