GENERAL INFO

Title: 000152225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 4 S 2
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: -1409.34881883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6978 1.8464 -0.8506 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5372 -92.9945 -99.4613 -6.9502 -1.0974 5.6928

JOB |

Energies

Energy Value Units
SCF Done: -1409.34887254 Eh
Zero-point correction 0.209321 Eh
Thermal correction to Energy 0.227075 Eh
Thermal correction to Enthalpy 0.228019 Eh
Thermal correction to Gibbs Free Energy 0.161878 Eh
Sum of electronic and zero-point Energies -1409.139551 Eh
Sum of electronic and thermal Energies -1409.121798 Eh
Sum of electronic and thermal Enthalpies -1409.120853 Eh
Sum of electronic and thermal Free Energies -1409.186995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5600 1.6146 -1.4054 2.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1380 -90.8666 -101.8280 -6.2376 -1.5086 5.0169

Report data Creative Commons License
This HTML file Creative Commons License