GENERAL INFO

Title: 000279966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27N2O3PS
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: -1584.76426517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8755 2.1717 1.3280 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3630 -129.7979 -149.0331 0.7305 9.5716 -4.4709

JOB |

Energies

Energy Value Units
SCF Done: -1584.76424597 Eh
Zero-point correction 0.389527 Eh
Thermal correction to Energy 0.417230 Eh
Thermal correction to Enthalpy 0.418174 Eh
Thermal correction to Gibbs Free Energy 0.332107 Eh
Sum of electronic and zero-point Energies -1584.374719 Eh
Sum of electronic and thermal Energies -1584.347016 Eh
Sum of electronic and thermal Enthalpies -1584.346072 Eh
Sum of electronic and thermal Free Energies -1584.432139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6851 2.5094 0.6862 2.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9485 -132.8716 -144.1549 4.4253 10.5605 -7.7856

Report data Creative Commons License
This HTML file Creative Commons License