GENERAL INFO

Title: 000177887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -2238.73604719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6302 2.5444 -0.9260 5.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6400 -121.9892 -115.8446 5.8815 0.2265 0.2718

JOB |

Energies

Energy Value Units
SCF Done: -2238.73597934 Eh
Zero-point correction 0.149820 Eh
Thermal correction to Energy 0.164719 Eh
Thermal correction to Enthalpy 0.165663 Eh
Thermal correction to Gibbs Free Energy 0.103635 Eh
Sum of electronic and zero-point Energies -2238.586159 Eh
Sum of electronic and thermal Energies -2238.571260 Eh
Sum of electronic and thermal Enthalpies -2238.570316 Eh
Sum of electronic and thermal Free Energies -2238.632344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7519 -2.4872 0.0053 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3481 -121.2425 -115.6911 8.6435 -0.0579 0.0737

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