GENERAL INFO

Title: 000163038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1013.57493243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1555 -1.5334 0.6061 4.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9144 -82.2209 -94.6440 -5.4390 1.3715 -1.3737

JOB |

Energies

Energy Value Units
SCF Done: -1013.57492512 Eh
Zero-point correction 0.254449 Eh
Thermal correction to Energy 0.272409 Eh
Thermal correction to Enthalpy 0.273353 Eh
Thermal correction to Gibbs Free Energy 0.205522 Eh
Sum of electronic and zero-point Energies -1013.320476 Eh
Sum of electronic and thermal Energies -1013.302516 Eh
Sum of electronic and thermal Enthalpies -1013.301572 Eh
Sum of electronic and thermal Free Energies -1013.369404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1451 1.6364 -0.3597 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3185 -81.8841 -94.6815 5.1373 0.0441 -0.2585

Report data Creative Commons License
This HTML file Creative Commons License