GENERAL INFO

Title: 000282527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O6S3
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: -2038.18579519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8709 3.0719 1.3192 5.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5049 -135.1338 -138.2009 6.2388 -29.0090 -1.6684

JOB |

Energies

Energy Value Units
SCF Done: -2038.18583168 Eh
Zero-point correction 0.319360 Eh
Thermal correction to Energy 0.345392 Eh
Thermal correction to Enthalpy 0.346336 Eh
Thermal correction to Gibbs Free Energy 0.260651 Eh
Sum of electronic and zero-point Energies -2037.866472 Eh
Sum of electronic and thermal Energies -2037.840439 Eh
Sum of electronic and thermal Enthalpies -2037.839495 Eh
Sum of electronic and thermal Free Energies -2037.925180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8123 -2.6697 2.1477 5.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3609 -134.7619 -140.4674 12.5747 25.8126 -0.6508

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