GENERAL INFO

Title: 000267327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO5S2
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: -1814.54297778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5190 -5.1350 -1.6863 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5897 -149.4446 -146.7812 2.4295 -3.6341 0.3535

JOB |

Energies

Energy Value Units
SCF Done: -1814.54301427 Eh
Zero-point correction 0.431127 Eh
Thermal correction to Energy 0.459992 Eh
Thermal correction to Enthalpy 0.460936 Eh
Thermal correction to Gibbs Free Energy 0.369458 Eh
Sum of electronic and zero-point Energies -1814.111887 Eh
Sum of electronic and thermal Energies -1814.083023 Eh
Sum of electronic and thermal Enthalpies -1814.082078 Eh
Sum of electronic and thermal Free Energies -1814.173557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3761 4.9187 1.2986 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4924 -148.4595 -145.7644 0.9869 1.7764 1.4124

Report data Creative Commons License
This HTML file Creative Commons License