GENERAL INFO

Title: 000235683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3S
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: -1009.92085744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1004 -2.4041 -0.3837 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2553 -82.4053 -90.5982 -3.0633 0.1226 -4.6177

JOB |

Energies

Energy Value Units
SCF Done: -1009.92082475 Eh
Zero-point correction 0.178286 Eh
Thermal correction to Energy 0.192015 Eh
Thermal correction to Enthalpy 0.192959 Eh
Thermal correction to Gibbs Free Energy 0.135343 Eh
Sum of electronic and zero-point Energies -1009.742539 Eh
Sum of electronic and thermal Energies -1009.728810 Eh
Sum of electronic and thermal Enthalpies -1009.727866 Eh
Sum of electronic and thermal Free Energies -1009.785481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3844 2.1536 0.1250 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1423 -84.4589 -89.1578 3.7763 -1.0346 -5.4470

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