GENERAL INFO

Title: 000241071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3S
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: -1088.44719615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3654 -1.1915 3.5716 5.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3303 -100.4393 -100.0807 10.6642 -1.0254 2.2318

JOB |

Energies

Energy Value Units
SCF Done: -1088.44720220 Eh
Zero-point correction 0.231244 Eh
Thermal correction to Energy 0.248741 Eh
Thermal correction to Enthalpy 0.249685 Eh
Thermal correction to Gibbs Free Energy 0.181682 Eh
Sum of electronic and zero-point Energies -1088.215959 Eh
Sum of electronic and thermal Energies -1088.198461 Eh
Sum of electronic and thermal Enthalpies -1088.197517 Eh
Sum of electronic and thermal Free Energies -1088.265520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3042 0.5175 3.7834 5.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0618 -99.3697 -100.1917 10.1863 2.3569 -2.3211

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