GENERAL INFO

Title: 000037470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -932.644586707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1424 2.0366 1.9453 2.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7495 -76.0049 -82.5558 -1.9289 6.2259 -2.3059

JOB |

Energies

Energy Value Units
SCF Done: -932.644577121 Eh
Zero-point correction 0.144323 Eh
Thermal correction to Energy 0.156002 Eh
Thermal correction to Enthalpy 0.156946 Eh
Thermal correction to Gibbs Free Energy 0.103886 Eh
Sum of electronic and zero-point Energies -932.500255 Eh
Sum of electronic and thermal Energies -932.488576 Eh
Sum of electronic and thermal Enthalpies -932.487631 Eh
Sum of electronic and thermal Free Energies -932.540691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 -1.6633 2.2770 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3045 -75.9917 -82.7119 -2.3864 -5.4422 0.3905

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