GENERAL INFO

Title: 000074161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1487.87647650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0687 -0.0019 0.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3238 -121.4628 -111.8245 0.0204 -5.7538 -0.0373

JOB |

Energies

Energy Value Units
SCF Done: -1487.87648030 Eh
Zero-point correction 0.270398 Eh
Thermal correction to Energy 0.290608 Eh
Thermal correction to Enthalpy 0.291552 Eh
Thermal correction to Gibbs Free Energy 0.214612 Eh
Sum of electronic and zero-point Energies -1487.606082 Eh
Sum of electronic and thermal Energies -1487.585872 Eh
Sum of electronic and thermal Enthalpies -1487.584928 Eh
Sum of electronic and thermal Free Energies -1487.661869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0687 -0.0017 0.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3689 -121.4986 -111.7794 0.0019 5.9025 0.0051

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