GENERAL INFO

Title: 000247179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34S2
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: -1425.16847126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 -2.5212 0.0795 2.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6547 -142.0982 -130.3125 -0.1860 4.4380 0.2696

JOB |

Energies

Energy Value Units
SCF Done: -1425.16832907 Eh
Zero-point correction 0.466325 Eh
Thermal correction to Energy 0.490546 Eh
Thermal correction to Enthalpy 0.491490 Eh
Thermal correction to Gibbs Free Energy 0.409587 Eh
Sum of electronic and zero-point Energies -1424.702004 Eh
Sum of electronic and thermal Energies -1424.677783 Eh
Sum of electronic and thermal Enthalpies -1424.676839 Eh
Sum of electronic and thermal Free Energies -1424.758742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 2.5232 0.0426 2.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3430 -140.8538 -131.6210 0.4058 -3.0277 -0.1638

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