GENERAL INFO

Title: 000005248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -1249.07480248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1880 -0.8856 -1.9334 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6526 -134.0853 -125.0703 -9.3980 -18.3537 4.3369

JOB |

Energies

Energy Value Units
SCF Done: -1249.07480514 Eh
Zero-point correction 0.423104 Eh
Thermal correction to Energy 0.449269 Eh
Thermal correction to Enthalpy 0.450214 Eh
Thermal correction to Gibbs Free Energy 0.361854 Eh
Sum of electronic and zero-point Energies -1248.651701 Eh
Sum of electronic and thermal Energies -1248.625536 Eh
Sum of electronic and thermal Enthalpies -1248.624592 Eh
Sum of electronic and thermal Free Energies -1248.712951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1997 0.2008 2.0938 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2490 -135.7841 -123.0284 2.7557 19.0864 0.7346

Report data Creative Commons License
This HTML file Creative Commons License