GENERAL INFO

Title: 000142111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -973.819607537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5181 5.3702 -0.1489 6.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0273 -101.0593 -91.0471 -3.5498 0.1817 0.1662

JOB |

Energies

Energy Value Units
SCF Done: -973.819585666 Eh
Zero-point correction 0.196705 Eh
Thermal correction to Energy 0.210519 Eh
Thermal correction to Enthalpy 0.211463 Eh
Thermal correction to Gibbs Free Energy 0.155074 Eh
Sum of electronic and zero-point Energies -973.622880 Eh
Sum of electronic and thermal Energies -973.609067 Eh
Sum of electronic and thermal Enthalpies -973.608123 Eh
Sum of electronic and thermal Free Energies -973.664512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7210 5.2338 -0.0362 6.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8823 -99.7657 -91.0449 -3.9430 0.0700 -0.0471

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