GENERAL INFO

Title: 000273652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O2S
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: -857.462848075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2414 2.2387 1.5965 3.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3648 -78.3956 -71.0869 11.4017 -1.7426 -0.9968

JOB |

Energies

Energy Value Units
SCF Done: -857.462831999 Eh
Zero-point correction 0.138314 Eh
Thermal correction to Energy 0.149845 Eh
Thermal correction to Enthalpy 0.150789 Eh
Thermal correction to Gibbs Free Energy 0.100067 Eh
Sum of electronic and zero-point Energies -857.324518 Eh
Sum of electronic and thermal Energies -857.312987 Eh
Sum of electronic and thermal Enthalpies -857.312043 Eh
Sum of electronic and thermal Free Energies -857.362765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2761 2.5390 1.0130 3.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8275 -78.0645 -71.7917 10.8922 -3.3994 1.5057

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