GENERAL INFO

Title: 000236037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO4S
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: -1298.41709070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2946 1.5821 -2.0375 5.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6899 -122.9053 -131.9095 3.1003 -5.6754 3.2017

JOB |

Energies

Energy Value Units
SCF Done: -1298.41702653 Eh
Zero-point correction 0.328850 Eh
Thermal correction to Energy 0.351943 Eh
Thermal correction to Enthalpy 0.352887 Eh
Thermal correction to Gibbs Free Energy 0.271907 Eh
Sum of electronic and zero-point Energies -1298.088176 Eh
Sum of electronic and thermal Energies -1298.065084 Eh
Sum of electronic and thermal Enthalpies -1298.064139 Eh
Sum of electronic and thermal Free Energies -1298.145119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2562 1.5463 2.1601 5.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7503 -124.2693 -130.1051 -2.5824 -7.0736 -4.1841

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