GENERAL INFO

Title: 000064660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39924
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: -1564.02701109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5721 -3.6301 2.1853 7.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9716 -157.3897 -151.8021 -17.7997 16.6655 8.2120

JOB |

Energies

Energy Value Units
SCF Done: -1564.02684010 Eh
Zero-point correction 0.380102 Eh
Thermal correction to Energy 0.404027 Eh
Thermal correction to Enthalpy 0.404971 Eh
Thermal correction to Gibbs Free Energy 0.325255 Eh
Sum of electronic and zero-point Energies -1563.646738 Eh
Sum of electronic and thermal Energies -1563.622813 Eh
Sum of electronic and thermal Enthalpies -1563.621869 Eh
Sum of electronic and thermal Free Energies -1563.701585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6093 3.8392 -1.6524 7.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6577 -158.3504 -149.0021 17.8688 -13.2674 6.5875

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