GENERAL INFO

Title: 000228358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2S
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: -1030.50548022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 1.8020 1.9173 2.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6786 -95.7035 -94.0325 0.7290 3.0997 -5.6346

JOB |

Energies

Energy Value Units
SCF Done: -1030.50547762 Eh
Zero-point correction 0.242025 Eh
Thermal correction to Energy 0.256587 Eh
Thermal correction to Enthalpy 0.257531 Eh
Thermal correction to Gibbs Free Energy 0.199848 Eh
Sum of electronic and zero-point Energies -1030.263453 Eh
Sum of electronic and thermal Energies -1030.248891 Eh
Sum of electronic and thermal Enthalpies -1030.247947 Eh
Sum of electronic and thermal Free Energies -1030.305629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1162 -1.3721 2.2423 2.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8908 -93.6617 -95.7803 0.2521 -3.3588 5.5429

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