GENERAL INFO

Title: 000294259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO3S
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: -1338.59490463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3315 -4.1176 2.7101 5.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3484 -174.6330 -135.4240 -3.4711 8.0248 11.8431

JOB |

Energies

Energy Value Units
SCF Done: -1338.59491998 Eh
Zero-point correction 0.371212 Eh
Thermal correction to Energy 0.390988 Eh
Thermal correction to Enthalpy 0.391932 Eh
Thermal correction to Gibbs Free Energy 0.323313 Eh
Sum of electronic and zero-point Energies -1338.223708 Eh
Sum of electronic and thermal Energies -1338.203932 Eh
Sum of electronic and thermal Enthalpies -1338.202988 Eh
Sum of electronic and thermal Free Energies -1338.271607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6755 4.2799 2.7033 5.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2214 -168.0212 -135.1496 18.0825 -2.1652 -12.3602

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