GENERAL INFO

Title: 000203304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -1131.75910158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2586 2.2004 1.3186 2.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6182 -110.5325 -120.3877 1.7588 2.3323 4.7441

JOB |

Energies

Energy Value Units
SCF Done: -1131.75905595 Eh
Zero-point correction 0.387934 Eh
Thermal correction to Energy 0.410266 Eh
Thermal correction to Enthalpy 0.411210 Eh
Thermal correction to Gibbs Free Energy 0.331149 Eh
Sum of electronic and zero-point Energies -1131.371122 Eh
Sum of electronic and thermal Energies -1131.348790 Eh
Sum of electronic and thermal Enthalpies -1131.347846 Eh
Sum of electronic and thermal Free Energies -1131.427907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0901 0.5971 1.3871 2.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5982 -124.3796 -121.3059 -3.4254 -4.1650 3.4052

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