GENERAL INFO

Title: 000217427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO3S2
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: -1626.02033256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6257 -0.7122 0.3341 6.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9197 -145.7231 -134.0683 -4.7333 2.3490 -2.1550

JOB |

Energies

Energy Value Units
SCF Done: -1626.02032086 Eh
Zero-point correction 0.415909 Eh
Thermal correction to Energy 0.442053 Eh
Thermal correction to Enthalpy 0.442997 Eh
Thermal correction to Gibbs Free Energy 0.355841 Eh
Sum of electronic and zero-point Energies -1625.604411 Eh
Sum of electronic and thermal Energies -1625.578268 Eh
Sum of electronic and thermal Enthalpies -1625.577324 Eh
Sum of electronic and thermal Free Energies -1625.664480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6446 0.3619 -0.4847 6.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6730 -144.3142 -135.3382 -2.2780 4.0111 4.2444

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