GENERAL INFO

Title: 000188051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 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: -2737.38097527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2708 -2.7138 -1.4482 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2606 -130.1767 -137.4117 -5.8987 0.3089 -0.3427

JOB |

Energies

Energy Value Units
SCF Done: -2737.38098764 Eh
Zero-point correction 0.167217 Eh
Thermal correction to Energy 0.185213 Eh
Thermal correction to Enthalpy 0.186158 Eh
Thermal correction to Gibbs Free Energy 0.118061 Eh
Sum of electronic and zero-point Energies -2737.213771 Eh
Sum of electronic and thermal Energies -2737.195774 Eh
Sum of electronic and thermal Enthalpies -2737.194830 Eh
Sum of electronic and thermal Free Energies -2737.262926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3337 2.7925 -1.2250 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6340 -130.0800 -136.8447 -6.7137 -0.7827 0.1010

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