GENERAL INFO

Title: 000019597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15425
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: -2008.01463429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6206 -0.3183 -0.0001 1.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9597 -83.5240 -88.5971 0.5195 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2008.01463331 Eh
Zero-point correction 0.068109 Eh
Thermal correction to Energy 0.078210 Eh
Thermal correction to Enthalpy 0.079154 Eh
Thermal correction to Gibbs Free Energy 0.031139 Eh
Sum of electronic and zero-point Energies -2007.946524 Eh
Sum of electronic and thermal Energies -2007.936423 Eh
Sum of electronic and thermal Enthalpies -2007.935479 Eh
Sum of electronic and thermal Free Energies -2007.983494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6231 -0.3058 0.0001 1.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9527 -83.5366 -88.5971 -0.5264 0.0004 0.0003

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