GENERAL INFO

Title: 000230983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2S
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: -934.781085261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7705 0.3421 0.1277 2.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2726 -75.0544 -88.0529 -8.0806 0.4180 -0.1336

JOB |

Energies

Energy Value Units
SCF Done: -934.781078176 Eh
Zero-point correction 0.174008 Eh
Thermal correction to Energy 0.186574 Eh
Thermal correction to Enthalpy 0.187519 Eh
Thermal correction to Gibbs Free Energy 0.134758 Eh
Sum of electronic and zero-point Energies -934.607070 Eh
Sum of electronic and thermal Energies -934.594504 Eh
Sum of electronic and thermal Enthalpies -934.593560 Eh
Sum of electronic and thermal Free Energies -934.646320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7823 0.2607 0.0021 2.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3738 -74.4908 -88.0782 7.4058 -0.0076 0.0042

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