GENERAL INFO

Title: 000268554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164323
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: -1009.92920979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8500 -0.4045 -0.1816 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1405 -84.1503 -91.8099 15.0787 7.2432 4.4162

JOB |

Energies

Energy Value Units
SCF Done: -1009.92921941 Eh
Zero-point correction 0.175625 Eh
Thermal correction to Energy 0.189340 Eh
Thermal correction to Enthalpy 0.190285 Eh
Thermal correction to Gibbs Free Energy 0.134278 Eh
Sum of electronic and zero-point Energies -1009.753595 Eh
Sum of electronic and thermal Energies -1009.739879 Eh
Sum of electronic and thermal Enthalpies -1009.738935 Eh
Sum of electronic and thermal Free Energies -1009.794942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8702 0.2843 0.0081 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8908 -80.1372 -93.8260 16.2165 -0.0092 -0.0397

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