GENERAL INFO

Title: 000130459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -1620.58234624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5301 0.5665 -2.9496 7.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3521 -154.1569 -161.2802 -22.9001 3.8128 -6.3154

JOB |

Energies

Energy Value Units
SCF Done: -1620.58221663 Eh
Zero-point correction 0.416355 Eh
Thermal correction to Energy 0.444834 Eh
Thermal correction to Enthalpy 0.445778 Eh
Thermal correction to Gibbs Free Energy 0.353693 Eh
Sum of electronic and zero-point Energies -1620.165862 Eh
Sum of electronic and thermal Energies -1620.137383 Eh
Sum of electronic and thermal Enthalpies -1620.136439 Eh
Sum of electronic and thermal Free Energies -1620.228523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6749 -2.6404 0.3905 7.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6416 -143.5797 -168.0383 14.1019 -15.5186 2.6757

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