GENERAL INFO

Title: 000293070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO5S
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: -1485.32597599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5107 -5.0311 3.6744 7.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3059 -152.4764 -141.2559 20.8379 3.3823 7.5295

JOB |

Energies

Energy Value Units
SCF Done: -1485.32599012 Eh
Zero-point correction 0.304051 Eh
Thermal correction to Energy 0.328177 Eh
Thermal correction to Enthalpy 0.329121 Eh
Thermal correction to Gibbs Free Energy 0.247352 Eh
Sum of electronic and zero-point Energies -1485.021939 Eh
Sum of electronic and thermal Energies -1484.997813 Eh
Sum of electronic and thermal Enthalpies -1484.996869 Eh
Sum of electronic and thermal Free Energies -1485.078638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9543 5.6780 -1.5397 7.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1170 -153.2753 -139.1714 -15.5621 -12.0284 2.5416

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