GENERAL INFO

Title: 000278216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24OS2
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: -1418.22755524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0947 -0.5765 -0.3245 1.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1463 -122.2274 -122.4956 6.3814 -1.2142 -0.4535

JOB |

Energies

Energy Value Units
SCF Done: -1418.22753165 Eh
Zero-point correction 0.354783 Eh
Thermal correction to Energy 0.372235 Eh
Thermal correction to Enthalpy 0.373179 Eh
Thermal correction to Gibbs Free Energy 0.311765 Eh
Sum of electronic and zero-point Energies -1417.872749 Eh
Sum of electronic and thermal Energies -1417.855296 Eh
Sum of electronic and thermal Enthalpies -1417.854352 Eh
Sum of electronic and thermal Free Energies -1417.915767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0945 0.3677 -0.5502 1.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7270 -121.9681 -122.8878 6.3250 -2.0970 0.1937

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