GENERAL INFO

Title: 000139508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2 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: -897.782183242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9893 -5.6143 -0.4537 5.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5995 -90.0766 -79.6740 4.8944 0.4545 -0.6986

JOB |

Energies

Energy Value Units
SCF Done: -897.782179509 Eh
Zero-point correction 0.188959 Eh
Thermal correction to Energy 0.202000 Eh
Thermal correction to Enthalpy 0.202944 Eh
Thermal correction to Gibbs Free Energy 0.148011 Eh
Sum of electronic and zero-point Energies -897.593220 Eh
Sum of electronic and thermal Energies -897.580180 Eh
Sum of electronic and thermal Enthalpies -897.579235 Eh
Sum of electronic and thermal Free Energies -897.634169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8951 -2.7004 -4.9799 5.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5624 -81.7735 -87.4968 -1.5060 -2.6536 -4.1089

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