GENERAL INFO

Title: 000284080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177833
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: -1411.38527603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0171 -2.8685 3.1524 5.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2079 -133.7188 -147.8194 22.1003 -14.9639 -1.6782

JOB |

Energies

Energy Value Units
SCF Done: -1411.38525617 Eh
Zero-point correction 0.322408 Eh
Thermal correction to Energy 0.347037 Eh
Thermal correction to Enthalpy 0.347981 Eh
Thermal correction to Gibbs Free Energy 0.263966 Eh
Sum of electronic and zero-point Energies -1411.062848 Eh
Sum of electronic and thermal Energies -1411.038219 Eh
Sum of electronic and thermal Enthalpies -1411.037275 Eh
Sum of electronic and thermal Free Energies -1411.121290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1988 -3.1759 -3.7389 5.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8371 -142.0697 -149.4984 -14.8251 -13.7250 -1.8417

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