GENERAL INFO

Title: 000299039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NOS
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: -2255.01387499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0672 0.0256 1.1332 5.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6750 -114.6394 -117.8161 5.5262 1.0279 2.4065

JOB |

Energies

Energy Value Units
SCF Done: -2255.01382813 Eh
Zero-point correction 0.151338 Eh
Thermal correction to Energy 0.167967 Eh
Thermal correction to Enthalpy 0.168911 Eh
Thermal correction to Gibbs Free Energy 0.104155 Eh
Sum of electronic and zero-point Energies -2254.862490 Eh
Sum of electronic and thermal Energies -2254.845862 Eh
Sum of electronic and thermal Enthalpies -2254.844917 Eh
Sum of electronic and thermal Free Energies -2254.909674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0723 -0.6007 -0.9357 5.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5234 -112.9323 -118.7384 -7.1476 1.0410 1.2622

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