GENERAL INFO

Title: 000208540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 2 O 3 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: -1397.45468726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4837 5.3733 -0.8377 5.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2038 -167.0345 -143.6056 -5.2435 -10.4760 0.5075

JOB |

Energies

Energy Value Units
SCF Done: -1397.45471623 Eh
Zero-point correction 0.447676 Eh
Thermal correction to Energy 0.475319 Eh
Thermal correction to Enthalpy 0.476264 Eh
Thermal correction to Gibbs Free Energy 0.384984 Eh
Sum of electronic and zero-point Energies -1397.007040 Eh
Sum of electronic and thermal Energies -1396.979397 Eh
Sum of electronic and thermal Enthalpies -1396.978453 Eh
Sum of electronic and thermal Free Energies -1397.069732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6362 4.8301 -2.3374 5.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3184 -159.2879 -152.8734 -0.9661 -10.5885 10.6488

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