GENERAL INFO

Title: 000223608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2S
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: -1183.78782122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0017 5.1196 -0.9849 5.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1715 -131.0640 -117.0617 4.5084 -2.3419 -3.0761

JOB |

Energies

Energy Value Units
SCF Done: -1183.78787718 Eh
Zero-point correction 0.282270 Eh
Thermal correction to Energy 0.302028 Eh
Thermal correction to Enthalpy 0.302972 Eh
Thermal correction to Gibbs Free Energy 0.232155 Eh
Sum of electronic and zero-point Energies -1183.505607 Eh
Sum of electronic and thermal Energies -1183.485849 Eh
Sum of electronic and thermal Enthalpies -1183.484905 Eh
Sum of electronic and thermal Free Energies -1183.555722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 -4.7292 -2.1043 5.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7163 -122.9393 -124.6380 -4.2145 -0.9391 -7.6172

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