GENERAL INFO

Title: 000024649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 2 O 5 S 2
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: -2091.28100258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.5832 -0.0003 0.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9497 -81.2931 -87.4640 0.0002 -0.4150 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -2091.28099268 Eh
Zero-point correction 0.017563 Eh
Thermal correction to Energy 0.029746 Eh
Thermal correction to Enthalpy 0.030690 Eh
Thermal correction to Gibbs Free Energy -0.023979 Eh
Sum of electronic and zero-point Energies -2091.263430 Eh
Sum of electronic and thermal Energies -2091.251247 Eh
Sum of electronic and thermal Enthalpies -2091.250302 Eh
Sum of electronic and thermal Free Energies -2091.304972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.5831 -0.0001 0.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9296 -81.6301 -87.4842 0.0001 -0.0134 -0.0001

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