GENERAL INFO

Title: 000044723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1395.05503608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0923 3.2552 -5.4935 6.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2619 -143.5003 -150.2773 3.5468 -0.0073 11.6033

JOB |

Energies

Energy Value Units
SCF Done: -1395.05499526 Eh
Zero-point correction 0.405275 Eh
Thermal correction to Energy 0.430055 Eh
Thermal correction to Enthalpy 0.430999 Eh
Thermal correction to Gibbs Free Energy 0.350562 Eh
Sum of electronic and zero-point Energies -1394.649720 Eh
Sum of electronic and thermal Energies -1394.624941 Eh
Sum of electronic and thermal Enthalpies -1394.623996 Eh
Sum of electronic and thermal Free Energies -1394.704434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9219 3.1865 5.3029 6.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8144 -145.4353 -149.6564 -1.4522 2.5045 -11.4971

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