GENERAL INFO

Title: 000123350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -894.419110002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4342 -1.5400 4.3737 6.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4467 -70.8560 -74.2365 7.9987 13.1924 0.1154

JOB |

Energies

Energy Value Units
SCF Done: -894.419114559 Eh
Zero-point correction 0.136323 Eh
Thermal correction to Energy 0.147719 Eh
Thermal correction to Enthalpy 0.148663 Eh
Thermal correction to Gibbs Free Energy 0.098854 Eh
Sum of electronic and zero-point Energies -894.282791 Eh
Sum of electronic and thermal Energies -894.271396 Eh
Sum of electronic and thermal Enthalpies -894.270452 Eh
Sum of electronic and thermal Free Energies -894.320260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3788 1.4843 4.4482 6.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5797 -71.0080 -74.7367 8.4347 -11.9912 0.0272

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