GENERAL INFO

Title: 000206268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2S
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: -1280.68268575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6253 1.0952 3.0735 3.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8004 -138.1164 -140.3366 -8.2123 -1.2016 -3.4545

JOB |

Energies

Energy Value Units
SCF Done: -1280.68275502 Eh
Zero-point correction 0.373065 Eh
Thermal correction to Energy 0.395910 Eh
Thermal correction to Enthalpy 0.396854 Eh
Thermal correction to Gibbs Free Energy 0.319583 Eh
Sum of electronic and zero-point Energies -1280.309690 Eh
Sum of electronic and thermal Energies -1280.286845 Eh
Sum of electronic and thermal Enthalpies -1280.285901 Eh
Sum of electronic and thermal Free Energies -1280.363172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6798 1.8346 -2.6655 3.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0152 -139.6397 -139.0160 7.6331 0.6008 3.2437

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