GENERAL INFO

Title: 000059216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1109.97235158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8849 -0.4455 0.1780 1.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6165 -80.8462 -81.4152 0.8161 -1.8852 -2.8842

JOB |

Energies

Energy Value Units
SCF Done: -1109.97229642 Eh
Zero-point correction 0.222167 Eh
Thermal correction to Energy 0.234997 Eh
Thermal correction to Enthalpy 0.235941 Eh
Thermal correction to Gibbs Free Energy 0.183387 Eh
Sum of electronic and zero-point Energies -1109.750130 Eh
Sum of electronic and thermal Energies -1109.737300 Eh
Sum of electronic and thermal Enthalpies -1109.736356 Eh
Sum of electronic and thermal Free Energies -1109.788909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8801 -0.3472 0.3444 1.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7557 -83.0245 -79.1673 0.1693 -2.0608 -2.2189

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