GENERAL INFO

Title: 000108250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 4 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: -1208.80174381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4396 -3.1138 3.0686 6.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5847 -122.8506 -115.1981 -9.7026 20.0319 2.0994

JOB |

Energies

Energy Value Units
SCF Done: -1208.80167582 Eh
Zero-point correction 0.374666 Eh
Thermal correction to Energy 0.397805 Eh
Thermal correction to Enthalpy 0.398749 Eh
Thermal correction to Gibbs Free Energy 0.317842 Eh
Sum of electronic and zero-point Energies -1208.427010 Eh
Sum of electronic and thermal Energies -1208.403871 Eh
Sum of electronic and thermal Enthalpies -1208.402926 Eh
Sum of electronic and thermal Free Energies -1208.483834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4749 3.3360 2.7694 6.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1005 -122.9654 -114.4522 -10.5255 -18.2094 -1.0565

Report data Creative Commons License
This HTML file Creative Commons License