GENERAL INFO

Title: 000173752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107514
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: -2737.38101250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8002 1.6301 -0.4360 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2132 -142.2074 -143.0344 8.4520 -10.9376 -0.9205

JOB |

Energies

Energy Value Units
SCF Done: -2737.38098992 Eh
Zero-point correction 0.167586 Eh
Thermal correction to Energy 0.185430 Eh
Thermal correction to Enthalpy 0.186374 Eh
Thermal correction to Gibbs Free Energy 0.119147 Eh
Sum of electronic and zero-point Energies -2737.213404 Eh
Sum of electronic and thermal Energies -2737.195560 Eh
Sum of electronic and thermal Enthalpies -2737.194616 Eh
Sum of electronic and thermal Free Energies -2737.261843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7562 -1.5557 -0.7041 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0782 -142.5064 -140.9916 6.5515 13.2406 1.5978

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