GENERAL INFO

Title: 000024648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 2 O 2 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: -1468.05768909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3578 0.0001 0.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1827 -50.6888 -53.6770 -0.0002 0.0004 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1468.05768908 Eh
Zero-point correction 0.008260 Eh
Thermal correction to Energy 0.014698 Eh
Thermal correction to Enthalpy 0.015643 Eh
Thermal correction to Gibbs Free Energy -0.023613 Eh
Sum of electronic and zero-point Energies -1468.049429 Eh
Sum of electronic and thermal Energies -1468.042991 Eh
Sum of electronic and thermal Enthalpies -1468.042046 Eh
Sum of electronic and thermal Free Energies -1468.081302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3578 -0.0003 0.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1827 -50.9021 -53.6770 -0.0001 0.0000 0.0003

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