GENERAL INFO

Title: 000268940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2S
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: -1106.67421830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4596 -3.0866 3.6440 5.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3547 -100.1303 -110.8850 6.8597 -7.6258 -4.1923

JOB |

Energies

Energy Value Units
SCF Done: -1106.67422717 Eh
Zero-point correction 0.255218 Eh
Thermal correction to Energy 0.271157 Eh
Thermal correction to Enthalpy 0.272101 Eh
Thermal correction to Gibbs Free Energy 0.211951 Eh
Sum of electronic and zero-point Energies -1106.419009 Eh
Sum of electronic and thermal Energies -1106.403071 Eh
Sum of electronic and thermal Enthalpies -1106.402126 Eh
Sum of electronic and thermal Free Energies -1106.462276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4461 2.0342 -3.5830 5.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9335 -104.2047 -111.1325 -5.8861 8.6863 -1.5161

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