GENERAL INFO

Title: 000047456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1317.92402938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4079 3.3247 -0.0990 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5365 -126.4676 -134.6640 -2.9739 6.6729 4.1436

JOB |

Energies

Energy Value Units
SCF Done: -1317.92400635 Eh
Zero-point correction 0.369404 Eh
Thermal correction to Energy 0.394267 Eh
Thermal correction to Enthalpy 0.395211 Eh
Thermal correction to Gibbs Free Energy 0.311934 Eh
Sum of electronic and zero-point Energies -1317.554602 Eh
Sum of electronic and thermal Energies -1317.529739 Eh
Sum of electronic and thermal Enthalpies -1317.528795 Eh
Sum of electronic and thermal Free Energies -1317.612072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9850 3.3831 -0.7960 3.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5831 -125.3021 -136.1817 -1.2109 6.5664 2.8655

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