GENERAL INFO

Title: 000233468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138737
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: -1183.73510327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4157 -4.2984 0.3332 4.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7475 -128.4578 -113.6775 3.0403 0.1634 1.1230

JOB |

Energies

Energy Value Units
SCF Done: -1183.73501843 Eh
Zero-point correction 0.287161 Eh
Thermal correction to Energy 0.303649 Eh
Thermal correction to Enthalpy 0.304593 Eh
Thermal correction to Gibbs Free Energy 0.241352 Eh
Sum of electronic and zero-point Energies -1183.447858 Eh
Sum of electronic and thermal Energies -1183.431369 Eh
Sum of electronic and thermal Enthalpies -1183.430425 Eh
Sum of electronic and thermal Free Energies -1183.493667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5962 0.0404 -4.2485 4.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5173 -113.5964 -129.2234 -0.2612 -1.5841 0.0263

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