GENERAL INFO

Title: 000238660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5S
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: -1371.18460737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6038 0.7904 2.5517 4.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5348 -136.5678 -127.6911 15.5965 -4.8368 3.5823

JOB |

Energies

Energy Value Units
SCF Done: -1371.18457115 Eh
Zero-point correction 0.289645 Eh
Thermal correction to Energy 0.310982 Eh
Thermal correction to Enthalpy 0.311926 Eh
Thermal correction to Gibbs Free Energy 0.236868 Eh
Sum of electronic and zero-point Energies -1370.894926 Eh
Sum of electronic and thermal Energies -1370.873590 Eh
Sum of electronic and thermal Enthalpies -1370.872645 Eh
Sum of electronic and thermal Free Energies -1370.947703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3221 2.7750 1.1756 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2079 -128.9390 -137.3091 3.3456 -12.3843 4.6267

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