GENERAL INFO

Title: 000210778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24NOS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1112.71247095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1291 -0.8363 1.3445 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4360 -93.7231 -102.3406 -4.5848 -7.3891 1.5791

JOB |

Energies

Energy Value Units
SCF Done: -1112.71257665 Eh
Zero-point correction 0.366744 Eh
Thermal correction to Energy 0.384112 Eh
Thermal correction to Enthalpy 0.385057 Eh
Thermal correction to Gibbs Free Energy 0.322660 Eh
Sum of electronic and zero-point Energies -1112.345832 Eh
Sum of electronic and thermal Energies -1112.328464 Eh
Sum of electronic and thermal Enthalpies -1112.327520 Eh
Sum of electronic and thermal Free Energies -1112.389917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4096 -0.7926 -0.7810 1.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3246 -93.6638 -101.6237 3.4946 -7.7088 -3.1766

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