GENERAL INFO

Title: 000276623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2S2
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: -1487.25240913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 -5.8769 0.7770 6.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6522 -130.4062 -122.9917 8.1813 -3.5862 -2.6315

JOB |

Energies

Energy Value Units
SCF Done: -1487.25235179 Eh
Zero-point correction 0.240799 Eh
Thermal correction to Energy 0.259238 Eh
Thermal correction to Enthalpy 0.260182 Eh
Thermal correction to Gibbs Free Energy 0.190297 Eh
Sum of electronic and zero-point Energies -1487.011552 Eh
Sum of electronic and thermal Energies -1486.993114 Eh
Sum of electronic and thermal Enthalpies -1486.992169 Eh
Sum of electronic and thermal Free Energies -1487.062055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2469 5.7568 -1.4176 6.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8994 -122.6104 -126.0779 8.9973 0.7476 4.5135

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