GENERAL INFO

Title: 000284617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO3S
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: -1224.41882355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2097 -3.4508 1.2954 3.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5824 -125.7334 -129.6086 -6.8842 -2.6081 -4.0701

JOB |

Energies

Energy Value Units
SCF Done: -1224.41861270 Eh
Zero-point correction 0.352451 Eh
Thermal correction to Energy 0.371205 Eh
Thermal correction to Enthalpy 0.372149 Eh
Thermal correction to Gibbs Free Energy 0.305907 Eh
Sum of electronic and zero-point Energies -1224.066162 Eh
Sum of electronic and thermal Energies -1224.047408 Eh
Sum of electronic and thermal Enthalpies -1224.046464 Eh
Sum of electronic and thermal Free Energies -1224.112706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1413 -2.0317 3.0788 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8143 -130.5208 -125.5952 -7.6791 0.7406 -2.5350

Report data Creative Commons License
This HTML file Creative Commons License