GENERAL INFO

Title: 000007532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4324
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: -894.422059634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9272 -0.0954 2.5249 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7844 -71.7188 -78.1337 0.2868 6.4345 0.4975

JOB |

Energies

Energy Value Units
SCF Done: -894.422063496 Eh
Zero-point correction 0.136251 Eh
Thermal correction to Energy 0.147801 Eh
Thermal correction to Enthalpy 0.148745 Eh
Thermal correction to Gibbs Free Energy 0.097275 Eh
Sum of electronic and zero-point Energies -894.285812 Eh
Sum of electronic and thermal Energies -894.274263 Eh
Sum of electronic and thermal Enthalpies -894.273318 Eh
Sum of electronic and thermal Free Energies -894.324789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8730 -0.0395 2.5879 3.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5148 -71.7286 -78.4745 0.0717 -5.2286 -0.0254

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