GENERAL INFO

Title: 000003427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 S 1
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: -1225.03308862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 -2.3868 0.0828 2.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6800 -131.2348 -136.2491 -7.2914 -0.9577 1.5244

JOB |

Energies

Energy Value Units
SCF Done: -1225.03309980 Eh
Zero-point correction 0.406156 Eh
Thermal correction to Energy 0.430463 Eh
Thermal correction to Enthalpy 0.431407 Eh
Thermal correction to Gibbs Free Energy 0.347535 Eh
Sum of electronic and zero-point Energies -1224.626944 Eh
Sum of electronic and thermal Energies -1224.602637 Eh
Sum of electronic and thermal Enthalpies -1224.601693 Eh
Sum of electronic and thermal Free Energies -1224.685565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6752 -2.1096 0.0026 2.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1572 -128.5763 -136.1886 -5.8555 -0.8729 1.7136

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