GENERAL INFO

Title: 000284310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4S2
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: -1641.09733386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4851 1.1923 -0.3658 6.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1127 -121.2347 -139.5630 5.9746 5.5268 -2.2620

JOB |

Energies

Energy Value Units
SCF Done: -1641.09731612 Eh
Zero-point correction 0.316547 Eh
Thermal correction to Energy 0.338437 Eh
Thermal correction to Enthalpy 0.339381 Eh
Thermal correction to Gibbs Free Energy 0.262689 Eh
Sum of electronic and zero-point Energies -1640.780769 Eh
Sum of electronic and thermal Energies -1640.758879 Eh
Sum of electronic and thermal Enthalpies -1640.757935 Eh
Sum of electronic and thermal Free Energies -1640.834627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3874 1.6675 0.1954 6.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0325 -121.2092 -139.8514 -4.9554 6.3410 0.2277

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