GENERAL INFO

Title: 000024638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 Cl 1 O 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: -1083.80791089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1935 -1.5968 -1.9975 2.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2521 -46.5426 -41.0928 1.3470 0.9122 4.0568

JOB |

Energies

Energy Value Units
SCF Done: -1083.80789757 Eh
Zero-point correction 0.019945 Eh
Thermal correction to Energy 0.026528 Eh
Thermal correction to Enthalpy 0.027472 Eh
Thermal correction to Gibbs Free Energy -0.011126 Eh
Sum of electronic and zero-point Energies -1083.787952 Eh
Sum of electronic and thermal Energies -1083.781370 Eh
Sum of electronic and thermal Enthalpies -1083.780425 Eh
Sum of electronic and thermal Free Energies -1083.819024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 2.0728 1.4839 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6349 -40.5106 -46.9733 0.5009 0.9238 3.9025

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