GENERAL INFO

Title: 000047659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 N 1 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: -1496.05338514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9416 10.6134 4.7970 13.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4951 -142.6137 -166.4943 58.3982 27.4132 -0.9796

JOB |

Energies

Energy Value Units
SCF Done: -1496.05323265 Eh
Zero-point correction 0.507109 Eh
Thermal correction to Energy 0.536820 Eh
Thermal correction to Enthalpy 0.537764 Eh
Thermal correction to Gibbs Free Energy 0.443278 Eh
Sum of electronic and zero-point Energies -1495.546124 Eh
Sum of electronic and thermal Energies -1495.516413 Eh
Sum of electronic and thermal Enthalpies -1495.515468 Eh
Sum of electronic and thermal Free Energies -1495.609954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3104 -10.7136 0.0373 13.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9381 -171.2074 -160.2722 51.3356 -8.2998 -1.1831

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