GENERAL INFO

Title: 000215501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO2S2
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: -1627.17999380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 0.4198 1.6413 1.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7682 -147.9596 -136.4114 -7.1898 -12.7105 -2.0476

JOB |

Energies

Energy Value Units
SCF Done: -1627.17981823 Eh
Zero-point correction 0.431391 Eh
Thermal correction to Energy 0.453957 Eh
Thermal correction to Enthalpy 0.454901 Eh
Thermal correction to Gibbs Free Energy 0.378829 Eh
Sum of electronic and zero-point Energies -1626.748427 Eh
Sum of electronic and thermal Energies -1626.725861 Eh
Sum of electronic and thermal Enthalpies -1626.724917 Eh
Sum of electronic and thermal Free Energies -1626.800989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8521 -0.0678 1.6820 1.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3583 -146.4332 -137.2446 -4.9702 13.8587 3.6282

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