GENERAL INFO

Title: 000086288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -1533.10342412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5689 -19.2910 1.1035 19.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5967 -194.5884 -159.1375 -36.4946 0.0467 9.3817

JOB |

Energies

Energy Value Units
SCF Done: -1533.10350471 Eh
Zero-point correction 0.505933 Eh
Thermal correction to Energy 0.535791 Eh
Thermal correction to Enthalpy 0.536735 Eh
Thermal correction to Gibbs Free Energy 0.443590 Eh
Sum of electronic and zero-point Energies -1532.597572 Eh
Sum of electronic and thermal Energies -1532.567714 Eh
Sum of electronic and thermal Enthalpies -1532.566769 Eh
Sum of electronic and thermal Free Energies -1532.659915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9149 -19.2451 -1.0411 19.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1500 -191.4888 -158.7504 35.9879 0.9405 -5.5693

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