GENERAL INFO

Title: 000216034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127046
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: -1226.76304085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2571 -0.8282 1.9418 2.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3748 -124.2508 -144.5531 -0.6499 14.5162 1.9253

JOB |

Energies

Energy Value Units
SCF Done: -1226.76297252 Eh
Zero-point correction 0.382706 Eh
Thermal correction to Energy 0.402223 Eh
Thermal correction to Enthalpy 0.403168 Eh
Thermal correction to Gibbs Free Energy 0.334743 Eh
Sum of electronic and zero-point Energies -1226.380266 Eh
Sum of electronic and thermal Energies -1226.360749 Eh
Sum of electronic and thermal Enthalpies -1226.359805 Eh
Sum of electronic and thermal Free Energies -1226.428230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 -2.0911 0.3736 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2604 -138.3311 -124.2054 19.8087 3.6609 -0.2207

Report data Creative Commons License
This HTML file Creative Commons License