GENERAL INFO

Title: 000292856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26S2
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: -1268.17512791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -1.8925 -0.0096 1.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3380 -105.9386 -106.2640 0.0039 3.5359 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -1268.17513254 Eh
Zero-point correction 0.353349 Eh
Thermal correction to Energy 0.373770 Eh
Thermal correction to Enthalpy 0.374714 Eh
Thermal correction to Gibbs Free Energy 0.304528 Eh
Sum of electronic and zero-point Energies -1267.821784 Eh
Sum of electronic and thermal Energies -1267.801362 Eh
Sum of electronic and thermal Enthalpies -1267.800418 Eh
Sum of electronic and thermal Free Energies -1267.870604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.8926 -0.0014 1.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1944 -105.7616 -106.4078 -0.0039 -3.3243 -0.0004

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