GENERAL INFO

Title: 000107474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.47163492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3736 -4.5304 2.3115 20.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
22.9543 -104.5093 -109.4249 25.9757 -7.5446 1.3352

JOB |

Energies

Energy Value Units
SCF Done: -1079.47161880 Eh
Zero-point correction 0.444634 Eh
Thermal correction to Energy 0.467824 Eh
Thermal correction to Enthalpy 0.468768 Eh
Thermal correction to Gibbs Free Energy 0.388786 Eh
Sum of electronic and zero-point Energies -1079.026985 Eh
Sum of electronic and thermal Energies -1079.003795 Eh
Sum of electronic and thermal Enthalpies -1079.002850 Eh
Sum of electronic and thermal Free Energies -1079.082833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0931 4.3391 -2.2833 20.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
20.9671 -105.9689 -108.7236 -23.4823 7.1218 1.4067

Report data Creative Commons License
This HTML file Creative Commons License