GENERAL INFO

Title: 000106888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 5 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: -1323.05822401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5282 -1.2699 -2.0541 3.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6326 -128.3430 -132.7909 -6.6207 -2.8720 1.6060

JOB |

Energies

Energy Value Units
SCF Done: -1323.05807241 Eh
Zero-point correction 0.403537 Eh
Thermal correction to Energy 0.429610 Eh
Thermal correction to Enthalpy 0.430555 Eh
Thermal correction to Gibbs Free Energy 0.344223 Eh
Sum of electronic and zero-point Energies -1322.654536 Eh
Sum of electronic and thermal Energies -1322.628462 Eh
Sum of electronic and thermal Enthalpies -1322.627518 Eh
Sum of electronic and thermal Free Energies -1322.713849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1481 -0.8519 -2.6236 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5161 -132.1632 -134.2685 -5.4337 -6.5825 0.4941

Report data Creative Commons License
This HTML file Creative Commons License