GENERAL INFO

Title: 000234571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO5S
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: -1565.02667885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4185 5.7296 -3.9147 7.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9526 -147.8885 -167.7017 9.8965 -22.6481 6.6127

JOB |

Energies

Energy Value Units
SCF Done: -1565.02664912 Eh
Zero-point correction 0.383346 Eh
Thermal correction to Energy 0.411241 Eh
Thermal correction to Enthalpy 0.412185 Eh
Thermal correction to Gibbs Free Energy 0.318732 Eh
Sum of electronic and zero-point Energies -1564.643303 Eh
Sum of electronic and thermal Energies -1564.615409 Eh
Sum of electronic and thermal Enthalpies -1564.614464 Eh
Sum of electronic and thermal Free Energies -1564.707917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4716 4.9778 -4.1431 7.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9873 -144.0233 -166.4357 4.6100 -23.6208 0.6817

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