GENERAL INFO

Title: 000035709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 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: -1282.97465475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0912 -1.3819 -0.4136 4.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4846 -101.9878 -106.3046 -6.2771 -3.0941 1.2307

JOB |

Energies

Energy Value Units
SCF Done: -1282.97449269 Eh
Zero-point correction 0.323636 Eh
Thermal correction to Energy 0.341918 Eh
Thermal correction to Enthalpy 0.342862 Eh
Thermal correction to Gibbs Free Energy 0.273509 Eh
Sum of electronic and zero-point Energies -1282.650857 Eh
Sum of electronic and thermal Energies -1282.632575 Eh
Sum of electronic and thermal Enthalpies -1282.631631 Eh
Sum of electronic and thermal Free Energies -1282.700984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2533 0.7886 0.3385 4.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2004 -100.3527 -106.3014 2.5552 2.1791 1.5988

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