GENERAL INFO

Title: 000181689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 3 S 1
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: -1247.66769107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 4.3986 0.0481 4.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8598 -139.2712 -127.8276 -27.9218 -0.3605 -0.2398

JOB |

Energies

Energy Value Units
SCF Done: -1247.66770813 Eh
Zero-point correction 0.387827 Eh
Thermal correction to Energy 0.411902 Eh
Thermal correction to Enthalpy 0.412846 Eh
Thermal correction to Gibbs Free Energy 0.327797 Eh
Sum of electronic and zero-point Energies -1247.279881 Eh
Sum of electronic and thermal Energies -1247.255806 Eh
Sum of electronic and thermal Enthalpies -1247.254862 Eh
Sum of electronic and thermal Free Energies -1247.339911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1031 4.4022 -0.0132 4.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0639 -137.0288 -127.8253 28.9799 -0.1028 0.2563

Report data Creative Commons License
This HTML file Creative Commons License