GENERAL INFO

Title: 000039681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1563.97818221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2580 2.9763 -2.0896 3.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4275 -93.9550 -124.7110 -6.1477 -0.9613 -1.2620

JOB |

Energies

Energy Value Units
SCF Done: -1563.97808412 Eh
Zero-point correction 0.281766 Eh
Thermal correction to Energy 0.302929 Eh
Thermal correction to Enthalpy 0.303873 Eh
Thermal correction to Gibbs Free Energy 0.230048 Eh
Sum of electronic and zero-point Energies -1563.696318 Eh
Sum of electronic and thermal Energies -1563.675155 Eh
Sum of electronic and thermal Enthalpies -1563.674211 Eh
Sum of electronic and thermal Free Energies -1563.748036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2406 0.3663 1.6288 3.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0141 -114.6061 -125.4007 -6.1056 -2.8589 1.0245

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