GENERAL INFO

Title: 000217541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NOS
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: -1113.55222413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9367 -0.4985 0.8092 1.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2645 -109.9085 -119.9309 7.0545 4.5351 -2.6517

JOB |

Energies

Energy Value Units
SCF Done: -1113.55221804 Eh
Zero-point correction 0.368296 Eh
Thermal correction to Energy 0.389933 Eh
Thermal correction to Enthalpy 0.390877 Eh
Thermal correction to Gibbs Free Energy 0.311445 Eh
Sum of electronic and zero-point Energies -1113.183923 Eh
Sum of electronic and thermal Energies -1113.162285 Eh
Sum of electronic and thermal Enthalpies -1113.161341 Eh
Sum of electronic and thermal Free Energies -1113.240773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9408 -0.6561 -0.6818 1.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7393 -109.2698 -120.5765 -6.6338 5.4289 0.3472

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