GENERAL INFO

Title: 000137861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 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: -1040.82299842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5760 3.7068 -2.1010 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3333 -121.4776 -116.9802 27.4623 -15.0893 2.2195

JOB |

Energies

Energy Value Units
SCF Done: -1040.82298542 Eh
Zero-point correction 0.410087 Eh
Thermal correction to Energy 0.432955 Eh
Thermal correction to Enthalpy 0.433899 Eh
Thermal correction to Gibbs Free Energy 0.351398 Eh
Sum of electronic and zero-point Energies -1040.412898 Eh
Sum of electronic and thermal Energies -1040.390031 Eh
Sum of electronic and thermal Enthalpies -1040.389087 Eh
Sum of electronic and thermal Free Energies -1040.471588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7505 -4.1750 0.3803 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3603 -118.1903 -115.9249 -29.5418 1.9740 -1.2730

Report data Creative Commons License
This HTML file Creative Commons License