GENERAL INFO

Title: 000035099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 4 N 4
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: -2482.03781827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8148 3.0493 -0.1969 4.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6292 -131.4874 -142.8044 4.7017 -0.3495 -0.5555

JOB |

Energies

Energy Value Units
SCF Done: -2482.03782491 Eh
Zero-point correction 0.177580 Eh
Thermal correction to Energy 0.195286 Eh
Thermal correction to Enthalpy 0.196230 Eh
Thermal correction to Gibbs Free Energy 0.127024 Eh
Sum of electronic and zero-point Energies -2481.860245 Eh
Sum of electronic and thermal Energies -2481.842539 Eh
Sum of electronic and thermal Enthalpies -2481.841594 Eh
Sum of electronic and thermal Free Energies -2481.910801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5036 -3.4068 -0.0187 4.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1965 -128.5680 -142.8250 -7.2702 0.0886 0.1850

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