GENERAL INFO

Title: 000148939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 N 4 O 1
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: -1559.93665719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0236 -6.9112 6.7230 10.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3950 -114.9852 -104.0984 13.7004 -15.1993 2.0569

JOB |

Energies

Energy Value Units
SCF Done: -1559.93665394 Eh
Zero-point correction 0.143663 Eh
Thermal correction to Energy 0.157745 Eh
Thermal correction to Enthalpy 0.158690 Eh
Thermal correction to Gibbs Free Energy 0.100672 Eh
Sum of electronic and zero-point Energies -1559.792991 Eh
Sum of electronic and thermal Energies -1559.778909 Eh
Sum of electronic and thermal Enthalpies -1559.777964 Eh
Sum of electronic and thermal Free Energies -1559.835982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2428 10.0276 0.0934 10.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9834 -119.3566 -107.7994 20.8007 0.2682 -0.0793

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