GENERAL INFO

Title: 000126083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1318.97855812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5840 2.3602 -0.4645 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9781 -149.1055 -134.8138 -7.8184 -3.2360 5.9450

JOB |

Energies

Energy Value Units
SCF Done: -1318.97849534 Eh
Zero-point correction 0.390171 Eh
Thermal correction to Energy 0.415843 Eh
Thermal correction to Enthalpy 0.416788 Eh
Thermal correction to Gibbs Free Energy 0.329574 Eh
Sum of electronic and zero-point Energies -1318.588324 Eh
Sum of electronic and thermal Energies -1318.562652 Eh
Sum of electronic and thermal Enthalpies -1318.561708 Eh
Sum of electronic and thermal Free Energies -1318.648921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6907 -2.1831 -0.9397 2.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3472 -144.9694 -137.7223 -8.9372 1.0661 -7.7502

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