GENERAL INFO

Title: 000235733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4S
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: -1411.34684233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9355 -4.6873 3.8651 9.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5506 -147.9842 -145.4065 22.3428 -17.4163 1.8632

JOB |

Energies

Energy Value Units
SCF Done: -1411.34683280 Eh
Zero-point correction 0.325042 Eh
Thermal correction to Energy 0.348331 Eh
Thermal correction to Enthalpy 0.349275 Eh
Thermal correction to Gibbs Free Energy 0.268128 Eh
Sum of electronic and zero-point Energies -1411.021791 Eh
Sum of electronic and thermal Energies -1410.998502 Eh
Sum of electronic and thermal Enthalpies -1410.997558 Eh
Sum of electronic and thermal Free Energies -1411.078705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4985 -2.0350 2.9407 9.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2332 -131.2730 -147.1433 6.6825 -11.6888 -2.6379

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