GENERAL INFO

Title: 000236605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2S
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: -1050.15566754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0766 0.1300 1.6705 1.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4627 -90.7574 -101.3644 -0.1490 3.3329 -4.2959

JOB |

Energies

Energy Value Units
SCF Done: -1050.15569600 Eh
Zero-point correction 0.214358 Eh
Thermal correction to Energy 0.228943 Eh
Thermal correction to Enthalpy 0.229888 Eh
Thermal correction to Gibbs Free Energy 0.169575 Eh
Sum of electronic and zero-point Energies -1049.941338 Eh
Sum of electronic and thermal Energies -1049.926753 Eh
Sum of electronic and thermal Enthalpies -1049.925808 Eh
Sum of electronic and thermal Free Energies -1049.986121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3041 0.0999 1.6467 1.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9166 -90.6967 -101.9071 -0.1686 1.6763 -4.6197

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