GENERAL INFO

Title: 000246712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3S
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: -971.726685168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0999 -4.8575 4.0049 7.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9051 -86.4770 -84.9939 12.8729 -8.5583 4.0001

JOB |

Energies

Energy Value Units
SCF Done: -971.726647214 Eh
Zero-point correction 0.172035 Eh
Thermal correction to Energy 0.184474 Eh
Thermal correction to Enthalpy 0.185418 Eh
Thermal correction to Gibbs Free Energy 0.132081 Eh
Sum of electronic and zero-point Energies -971.554613 Eh
Sum of electronic and thermal Energies -971.542173 Eh
Sum of electronic and thermal Enthalpies -971.541229 Eh
Sum of electronic and thermal Free Energies -971.594567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3001 5.5513 -2.6717 7.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3876 -86.5955 -82.7684 -12.7791 4.2972 2.3288

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