GENERAL INFO

Title: 000132631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 3 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: -1983.43534373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3202 -0.3924 2.0094 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9273 -125.4418 -114.0503 0.7078 1.9820 1.3756

JOB |

Energies

Energy Value Units
SCF Done: -1983.43530868 Eh
Zero-point correction 0.158999 Eh
Thermal correction to Energy 0.174642 Eh
Thermal correction to Enthalpy 0.175586 Eh
Thermal correction to Gibbs Free Energy 0.114731 Eh
Sum of electronic and zero-point Energies -1983.276310 Eh
Sum of electronic and thermal Energies -1983.260667 Eh
Sum of electronic and thermal Enthalpies -1983.259723 Eh
Sum of electronic and thermal Free Energies -1983.320578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3536 -0.3021 2.0027 2.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5962 -123.3358 -116.3900 1.0942 -2.4071 -4.3926

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