GENERAL INFO

Title: 000288875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NOS
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: -1154.01665101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 0.9605 -3.5270 3.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7546 -133.4437 -133.0949 -1.6456 5.0770 9.5052

JOB |

Energies

Energy Value Units
SCF Done: -1154.01666643 Eh
Zero-point correction 0.426488 Eh
Thermal correction to Energy 0.446809 Eh
Thermal correction to Enthalpy 0.447754 Eh
Thermal correction to Gibbs Free Energy 0.376480 Eh
Sum of electronic and zero-point Energies -1153.590178 Eh
Sum of electronic and thermal Energies -1153.569857 Eh
Sum of electronic and thermal Enthalpies -1153.568913 Eh
Sum of electronic and thermal Free Energies -1153.640187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3411 2.2414 2.8821 3.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5016 -139.7884 -125.7091 2.8517 3.4836 -6.2896

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