GENERAL INFO

Title: 000234910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26ClNS
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: -1537.03992314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3085 -0.0554 0.8696 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8007 -132.4108 -134.4106 -4.6765 0.8722 -1.5430

JOB |

Energies

Energy Value Units
SCF Done: -1537.03989819 Eh
Zero-point correction 0.384384 Eh
Thermal correction to Energy 0.407131 Eh
Thermal correction to Enthalpy 0.408075 Eh
Thermal correction to Gibbs Free Energy 0.327313 Eh
Sum of electronic and zero-point Energies -1536.655514 Eh
Sum of electronic and thermal Energies -1536.632767 Eh
Sum of electronic and thermal Enthalpies -1536.631823 Eh
Sum of electronic and thermal Free Energies -1536.712585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3167 0.0488 0.8371 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6756 -131.9851 -134.4460 -4.4542 0.4056 -1.5522

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