GENERAL INFO

Title: 000086463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 6 S 1
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: -1564.00966809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1858 -1.6498 2.4911 5.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7576 -151.5974 -168.2003 10.8032 -8.4791 7.9860

JOB |

Energies

Energy Value Units
SCF Done: -1564.00955402 Eh
Zero-point correction 0.377514 Eh
Thermal correction to Energy 0.403942 Eh
Thermal correction to Enthalpy 0.404887 Eh
Thermal correction to Gibbs Free Energy 0.317074 Eh
Sum of electronic and zero-point Energies -1563.632040 Eh
Sum of electronic and thermal Energies -1563.605612 Eh
Sum of electronic and thermal Enthalpies -1563.604667 Eh
Sum of electronic and thermal Free Energies -1563.692480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1023 4.1427 -1.3556 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1685 -150.4084 -165.5043 -2.0423 10.8959 8.5935

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