GENERAL INFO

Title: 000284471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4S2
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: -1714.62658094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0691 0.1395 0.0736 0.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2439 -172.5930 -144.7967 -26.4924 -0.0044 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1714.62658248 Eh
Zero-point correction 0.276303 Eh
Thermal correction to Energy 0.297775 Eh
Thermal correction to Enthalpy 0.298719 Eh
Thermal correction to Gibbs Free Energy 0.223324 Eh
Sum of electronic and zero-point Energies -1714.350279 Eh
Sum of electronic and thermal Energies -1714.328808 Eh
Sum of electronic and thermal Enthalpies -1714.327863 Eh
Sum of electronic and thermal Free Energies -1714.403259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 0.1387 -0.0735 0.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8943 -171.9420 -144.7960 27.7484 0.0124 -0.0168

Report data Creative Commons License
This HTML file Creative Commons License