GENERAL INFO

Title: 000282193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O6S2
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: -1600.95798527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 1.1386 -0.0019 1.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4086 -106.7842 -120.4940 -0.0706 -17.5074 -0.0489

JOB |

Energies

Energy Value Units
SCF Done: -1600.95803118 Eh
Zero-point correction 0.290986 Eh
Thermal correction to Energy 0.313616 Eh
Thermal correction to Enthalpy 0.314560 Eh
Thermal correction to Gibbs Free Energy 0.239998 Eh
Sum of electronic and zero-point Energies -1600.667045 Eh
Sum of electronic and thermal Energies -1600.644416 Eh
Sum of electronic and thermal Enthalpies -1600.643471 Eh
Sum of electronic and thermal Free Energies -1600.718033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -0.0058 0.0007 1.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2177 -143.3777 -118.5248 -0.0002 0.0067 -16.1702

Report data Creative Commons License
This HTML file Creative Commons License