GENERAL INFO

Title: 000128764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 3 S 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: -2921.71438000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8740 -1.7796 -1.3686 2.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9059 -134.6974 -129.4210 -1.7603 -7.9059 7.7190

JOB |

Energies

Energy Value Units
SCF Done: -2921.71435271 Eh
Zero-point correction 0.153732 Eh
Thermal correction to Energy 0.172582 Eh
Thermal correction to Enthalpy 0.173526 Eh
Thermal correction to Gibbs Free Energy 0.104332 Eh
Sum of electronic and zero-point Energies -2921.560621 Eh
Sum of electronic and thermal Energies -2921.541771 Eh
Sum of electronic and thermal Enthalpies -2921.540827 Eh
Sum of electronic and thermal Free Energies -2921.610020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0272 -1.5680 1.5133 2.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4176 -135.6092 -127.3188 1.2688 -7.7272 -7.7346

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