GENERAL INFO

Title: 000035241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 5 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: -2902.15992699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0563 3.4243 -0.5275 3.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8567 -130.4930 -142.1974 -13.5279 4.6283 -5.0649

JOB |

Energies

Energy Value Units
SCF Done: -2902.15987033 Eh
Zero-point correction 0.138313 Eh
Thermal correction to Energy 0.155350 Eh
Thermal correction to Enthalpy 0.156294 Eh
Thermal correction to Gibbs Free Energy 0.091083 Eh
Sum of electronic and zero-point Energies -2902.021558 Eh
Sum of electronic and thermal Energies -2902.004520 Eh
Sum of electronic and thermal Enthalpies -2902.003576 Eh
Sum of electronic and thermal Free Energies -2902.068788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 3.2348 -1.1468 3.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1156 -124.0979 -144.2976 10.0942 -2.1259 -1.5573

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