GENERAL INFO

Title: 000161946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -972.917046652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0866 -0.2430 1.5262 4.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7504 -79.5763 -91.1298 6.2705 -6.7986 -2.6427

JOB |

Energies

Energy Value Units
SCF Done: -972.916987493 Eh
Zero-point correction 0.191410 Eh
Thermal correction to Energy 0.205803 Eh
Thermal correction to Enthalpy 0.206747 Eh
Thermal correction to Gibbs Free Energy 0.149449 Eh
Sum of electronic and zero-point Energies -972.725578 Eh
Sum of electronic and thermal Energies -972.711185 Eh
Sum of electronic and thermal Enthalpies -972.710240 Eh
Sum of electronic and thermal Free Energies -972.767538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0809 0.8799 1.2891 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0975 -76.2545 -90.5559 4.7437 -5.8941 -4.4446

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