GENERAL INFO

Title: 000283875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2S2
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: -1565.74869149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8195 -0.5172 -4.1049 4.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4246 -147.3080 -128.5993 -19.3613 -2.3437 3.1961

JOB |

Energies

Energy Value Units
SCF Done: -1565.74877389 Eh
Zero-point correction 0.294475 Eh
Thermal correction to Energy 0.316306 Eh
Thermal correction to Enthalpy 0.317250 Eh
Thermal correction to Gibbs Free Energy 0.238375 Eh
Sum of electronic and zero-point Energies -1565.454299 Eh
Sum of electronic and thermal Energies -1565.432468 Eh
Sum of electronic and thermal Enthalpies -1565.431524 Eh
Sum of electronic and thermal Free Energies -1565.510399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3512 4.2009 -0.1426 4.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4474 -122.8286 -146.0280 2.8771 -20.4552 0.4788

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