GENERAL INFO

Title: 000176723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -2047.26460126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4794 -2.0953 -1.1629 2.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7684 -88.2129 -92.8789 1.4330 -5.8425 -0.8714

JOB |

Energies

Energy Value Units
SCF Done: -2047.26459416 Eh
Zero-point correction 0.097922 Eh
Thermal correction to Energy 0.109666 Eh
Thermal correction to Enthalpy 0.110611 Eh
Thermal correction to Gibbs Free Energy 0.058507 Eh
Sum of electronic and zero-point Energies -2047.166672 Eh
Sum of electronic and thermal Energies -2047.154928 Eh
Sum of electronic and thermal Enthalpies -2047.153984 Eh
Sum of electronic and thermal Free Energies -2047.206087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4398 -1.9427 1.4436 2.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8366 -87.2589 -92.8566 -1.6863 -5.7196 0.0997

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