GENERAL INFO

Title: 000259899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2S
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: -1182.57845674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6662 7.5933 -0.9600 7.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4926 -129.6148 -113.5553 15.2091 -6.3830 1.2210

JOB |

Energies

Energy Value Units
SCF Done: -1182.57839066 Eh
Zero-point correction 0.261751 Eh
Thermal correction to Energy 0.278600 Eh
Thermal correction to Enthalpy 0.279545 Eh
Thermal correction to Gibbs Free Energy 0.214950 Eh
Sum of electronic and zero-point Energies -1182.316640 Eh
Sum of electronic and thermal Energies -1182.299790 Eh
Sum of electronic and thermal Enthalpies -1182.298846 Eh
Sum of electronic and thermal Free Energies -1182.363441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2391 7.6531 1.1195 7.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3240 -134.6811 -115.0246 -5.2029 -4.5937 -4.3040

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