GENERAL INFO

Title: 000161659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 N 3 O 2
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: -1579.83109001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2792 2.8130 -1.9944 5.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8403 -114.8235 -112.3408 4.6795 -4.1091 7.7144

JOB |

Energies

Energy Value Units
SCF Done: -1579.83105629 Eh
Zero-point correction 0.132613 Eh
Thermal correction to Energy 0.146036 Eh
Thermal correction to Enthalpy 0.146980 Eh
Thermal correction to Gibbs Free Energy 0.089950 Eh
Sum of electronic and zero-point Energies -1579.698443 Eh
Sum of electronic and thermal Energies -1579.685021 Eh
Sum of electronic and thermal Enthalpies -1579.684077 Eh
Sum of electronic and thermal Free Energies -1579.741106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6292 4.1267 0.0252 5.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6756 -119.2198 -105.7360 7.7475 0.0441 -0.1631

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