GENERAL INFO

Title: 000279715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2S
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: -1029.13737653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6686 -4.3246 1.9927 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9563 -103.8934 -93.2225 -1.1716 -2.3400 5.4893

JOB |

Energies

Energy Value Units
SCF Done: -1029.13739358 Eh
Zero-point correction 0.217260 Eh
Thermal correction to Energy 0.231581 Eh
Thermal correction to Enthalpy 0.232526 Eh
Thermal correction to Gibbs Free Energy 0.174595 Eh
Sum of electronic and zero-point Energies -1028.920134 Eh
Sum of electronic and thermal Energies -1028.905812 Eh
Sum of electronic and thermal Enthalpies -1028.904868 Eh
Sum of electronic and thermal Free Energies -1028.962798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6832 1.2567 -4.5878 5.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2858 -92.0950 -105.6571 1.5364 0.2130 3.5324

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