GENERAL INFO

Title: 000284289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O5S
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: -1396.73399096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4662 1.7601 -2.9355 5.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6598 -114.9300 -145.0559 2.1360 -16.0382 -12.6224

JOB |

Energies

Energy Value Units
SCF Done: -1396.73401384 Eh
Zero-point correction 0.375313 Eh
Thermal correction to Energy 0.398566 Eh
Thermal correction to Enthalpy 0.399510 Eh
Thermal correction to Gibbs Free Energy 0.322992 Eh
Sum of electronic and zero-point Energies -1396.358700 Eh
Sum of electronic and thermal Energies -1396.335448 Eh
Sum of electronic and thermal Enthalpies -1396.334504 Eh
Sum of electronic and thermal Free Energies -1396.411022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6672 -0.3212 3.1267 5.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3195 -126.4641 -134.2695 7.0043 -8.7567 21.1796

Report data Creative Commons License
This HTML file Creative Commons License