GENERAL INFO

Title: 000127059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -896.909836914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5947 3.0345 -3.8711 5.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0908 -78.4597 -74.5518 12.6335 10.1418 -2.6187

JOB |

Energies

Energy Value Units
SCF Done: -896.909865708 Eh
Zero-point correction 0.182396 Eh
Thermal correction to Energy 0.194652 Eh
Thermal correction to Enthalpy 0.195597 Eh
Thermal correction to Gibbs Free Energy 0.143148 Eh
Sum of electronic and zero-point Energies -896.727470 Eh
Sum of electronic and thermal Energies -896.715213 Eh
Sum of electronic and thermal Enthalpies -896.714269 Eh
Sum of electronic and thermal Free Energies -896.766717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0556 -3.6095 -3.5492 5.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4909 -75.0944 -76.7452 13.8347 -9.7461 1.9829

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