GENERAL INFO

Title: 000071333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 3 N 3
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: -1928.06339519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0589 1.9190 1.8453 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7034 -109.1584 -113.3612 -1.1545 -2.0814 0.1431

JOB |

Energies

Energy Value Units
SCF Done: -1928.06336727 Eh
Zero-point correction 0.140481 Eh
Thermal correction to Energy 0.154818 Eh
Thermal correction to Enthalpy 0.155762 Eh
Thermal correction to Gibbs Free Energy 0.095646 Eh
Sum of electronic and zero-point Energies -1927.922886 Eh
Sum of electronic and thermal Energies -1927.908549 Eh
Sum of electronic and thermal Enthalpies -1927.907605 Eh
Sum of electronic and thermal Free Energies -1927.967721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1626 -2.4778 -0.7152 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1626 -108.6471 -112.8020 1.8892 1.8674 -1.4412

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