GENERAL INFO

Title: 000226007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO3S
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: -1223.42740387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8133 -0.8171 0.8994 6.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6621 -125.8614 -122.1650 -9.6418 6.6914 7.8613

JOB |

Energies

Energy Value Units
SCF Done: -1223.42722916 Eh
Zero-point correction 0.328253 Eh
Thermal correction to Energy 0.348475 Eh
Thermal correction to Enthalpy 0.349419 Eh
Thermal correction to Gibbs Free Energy 0.276320 Eh
Sum of electronic and zero-point Energies -1223.098976 Eh
Sum of electronic and thermal Energies -1223.078754 Eh
Sum of electronic and thermal Enthalpies -1223.077810 Eh
Sum of electronic and thermal Free Energies -1223.150909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7991 -1.2260 0.4159 6.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5100 -129.5213 -118.9970 10.5754 -6.0503 6.4315

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