GENERAL INFO

Title: 000018191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -1209.82397120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1286 1.1910 -1.8378 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7202 -126.5862 -119.9417 -10.1877 16.7574 -4.8708

JOB |

Energies

Energy Value Units
SCF Done: -1209.82393950 Eh
Zero-point correction 0.395281 Eh
Thermal correction to Energy 0.420034 Eh
Thermal correction to Enthalpy 0.420978 Eh
Thermal correction to Gibbs Free Energy 0.336268 Eh
Sum of electronic and zero-point Energies -1209.428658 Eh
Sum of electronic and thermal Energies -1209.403906 Eh
Sum of electronic and thermal Enthalpies -1209.402962 Eh
Sum of electronic and thermal Free Energies -1209.487672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1452 -0.4490 2.1114 4.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4627 -128.9893 -117.0559 3.2568 -17.8326 -1.4495

Report data Creative Commons License
This HTML file Creative Commons License