GENERAL INFO

Title: 000194038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 S 1
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: -2008.01262633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4654 1.6129 -0.0579 2.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3508 -76.9807 -88.5743 -1.3151 0.1341 -0.5742

JOB |

Energies

Energy Value Units
SCF Done: -2008.01262394 Eh
Zero-point correction 0.068245 Eh
Thermal correction to Energy 0.078277 Eh
Thermal correction to Enthalpy 0.079221 Eh
Thermal correction to Gibbs Free Energy 0.031424 Eh
Sum of electronic and zero-point Energies -2007.944379 Eh
Sum of electronic and thermal Energies -2007.934347 Eh
Sum of electronic and thermal Enthalpies -2007.933403 Eh
Sum of electronic and thermal Free Energies -2007.981200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4419 -1.6351 0.0086 2.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9047 -76.9090 -88.6013 -1.3857 0.0042 -0.0359

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