GENERAL INFO

Title: 000244419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NOS
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: -1150.42937665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8248 -2.6730 -0.2324 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7112 -134.5136 -119.3687 -8.5504 2.5916 2.5533

JOB |

Energies

Energy Value Units
SCF Done: -1150.42923416 Eh
Zero-point correction 0.357913 Eh
Thermal correction to Energy 0.376032 Eh
Thermal correction to Enthalpy 0.376976 Eh
Thermal correction to Gibbs Free Energy 0.311162 Eh
Sum of electronic and zero-point Energies -1150.071321 Eh
Sum of electronic and thermal Energies -1150.053202 Eh
Sum of electronic and thermal Enthalpies -1150.052258 Eh
Sum of electronic and thermal Free Energies -1150.118072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8381 -2.6626 0.1720 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4569 -132.1595 -120.5578 -6.8939 4.0341 4.9656

Report data Creative Commons License
This HTML file Creative Commons License