GENERAL INFO

Title: 000090680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 4 O 1 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: -2350.99228474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9855 -0.0476 -1.3670 2.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5466 -77.7660 -72.0829 -0.0766 1.5330 2.1165

JOB |

Energies

Energy Value Units
SCF Done: -2350.99221122 Eh
Zero-point correction 0.012319 Eh
Thermal correction to Energy 0.021585 Eh
Thermal correction to Enthalpy 0.022529 Eh
Thermal correction to Gibbs Free Energy -0.024609 Eh
Sum of electronic and zero-point Energies -2350.979892 Eh
Sum of electronic and thermal Energies -2350.970626 Eh
Sum of electronic and thermal Enthalpies -2350.969682 Eh
Sum of electronic and thermal Free Energies -2351.016820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7810 0.8238 -1.4013 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2963 -78.6678 -71.7246 -0.5615 1.0659 2.0786

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