GENERAL INFO

Title: 000015766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 5 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: -2966.00467765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4041 -0.3092 1.5835 2.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5120 -119.5196 -115.5863 1.0595 -5.8714 -0.2093

JOB |

Energies

Energy Value Units
SCF Done: -2966.00469198 Eh
Zero-point correction 0.078656 Eh
Thermal correction to Energy 0.092965 Eh
Thermal correction to Enthalpy 0.093909 Eh
Thermal correction to Gibbs Free Energy 0.035267 Eh
Sum of electronic and zero-point Energies -2965.926036 Eh
Sum of electronic and thermal Energies -2965.911727 Eh
Sum of electronic and thermal Enthalpies -2965.910783 Eh
Sum of electronic and thermal Free Energies -2965.969425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4252 -0.2591 1.5740 2.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1288 -119.6635 -115.4510 0.6616 -6.0302 0.0617

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