GENERAL INFO

Title: 000250254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O8S
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: -1312.93814486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8819 -0.4544 0.0870 1.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6214 -114.2611 -117.1821 -11.4290 -5.1590 4.8590

JOB |

Energies

Energy Value Units
SCF Done: -1312.93806342 Eh
Zero-point correction 0.250687 Eh
Thermal correction to Energy 0.270777 Eh
Thermal correction to Enthalpy 0.271721 Eh
Thermal correction to Gibbs Free Energy 0.202328 Eh
Sum of electronic and zero-point Energies -1312.687376 Eh
Sum of electronic and thermal Energies -1312.667286 Eh
Sum of electronic and thermal Enthalpies -1312.666342 Eh
Sum of electronic and thermal Free Energies -1312.735735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9010 0.2397 -0.2915 1.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8707 -115.0221 -118.8926 9.2197 1.0467 3.1398

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