GENERAL INFO

Title: 000118589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108571
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: -1983.41272328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0250 -0.9891 0.3895 5.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2573 -110.5277 -121.5408 -10.4004 4.1424 -4.5766

JOB |

Energies

Energy Value Units
SCF Done: -1983.41272505 Eh
Zero-point correction 0.158754 Eh
Thermal correction to Energy 0.174172 Eh
Thermal correction to Enthalpy 0.175117 Eh
Thermal correction to Gibbs Free Energy 0.114372 Eh
Sum of electronic and zero-point Energies -1983.253971 Eh
Sum of electronic and thermal Energies -1983.238553 Eh
Sum of electronic and thermal Enthalpies -1983.237608 Eh
Sum of electronic and thermal Free Energies -1983.298353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8710 -1.6281 0.0070 5.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0893 -111.4196 -123.1900 -10.7762 -0.0297 0.1016

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