GENERAL INFO

Title: 000217434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2S
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: -1226.74097953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6694 -0.3265 2.0912 2.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9897 -120.3900 -135.0740 6.8862 -16.0633 5.3899

JOB |

Energies

Energy Value Units
SCF Done: -1226.74098497 Eh
Zero-point correction 0.382107 Eh
Thermal correction to Energy 0.404232 Eh
Thermal correction to Enthalpy 0.405176 Eh
Thermal correction to Gibbs Free Energy 0.326778 Eh
Sum of electronic and zero-point Energies -1226.358878 Eh
Sum of electronic and thermal Energies -1226.336753 Eh
Sum of electronic and thermal Enthalpies -1226.335809 Eh
Sum of electronic and thermal Free Energies -1226.414207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7960 -0.1194 2.0063 2.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8493 -119.2789 -133.6986 5.6738 -16.3612 3.2486

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