GENERAL INFO

Title: 000047757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 5 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: -1544.35501325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9926 0.6773 -1.6720 2.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7385 -148.0187 -151.7679 -12.6170 -5.3177 6.1925

JOB |

Energies

Energy Value Units
SCF Done: -1544.35491845 Eh
Zero-point correction 0.389431 Eh
Thermal correction to Energy 0.417292 Eh
Thermal correction to Enthalpy 0.418236 Eh
Thermal correction to Gibbs Free Energy 0.328152 Eh
Sum of electronic and zero-point Energies -1543.965487 Eh
Sum of electronic and thermal Energies -1543.937627 Eh
Sum of electronic and thermal Enthalpies -1543.936683 Eh
Sum of electronic and thermal Free Energies -1544.026767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0861 0.2797 1.6710 2.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8217 -143.7569 -156.9706 13.4966 -0.5542 1.9521

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