GENERAL INFO

Title: 000240605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O4S2
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: -1410.20915256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5196 -0.6537 -0.3622 5.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2216 -108.1430 -110.2370 -15.2611 8.2794 -0.7815

JOB |

Energies

Energy Value Units
SCF Done: -1410.20912471 Eh
Zero-point correction 0.230463 Eh
Thermal correction to Energy 0.249791 Eh
Thermal correction to Enthalpy 0.250735 Eh
Thermal correction to Gibbs Free Energy 0.181843 Eh
Sum of electronic and zero-point Energies -1409.978661 Eh
Sum of electronic and thermal Energies -1409.959334 Eh
Sum of electronic and thermal Enthalpies -1409.958390 Eh
Sum of electronic and thermal Free Energies -1410.027281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4776 0.0351 -1.0105 5.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5886 -104.7734 -107.3970 -13.6889 10.2523 -4.6559

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