GENERAL INFO

Title: 000207729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 3 P 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: -1216.72330083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0586 -0.7575 1.0336 1.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4615 -73.1304 -92.9991 -8.3888 -3.0793 -5.9392

JOB |

Energies

Energy Value Units
SCF Done: -1216.72346412 Eh
Zero-point correction 0.174862 Eh
Thermal correction to Energy 0.189569 Eh
Thermal correction to Enthalpy 0.190513 Eh
Thermal correction to Gibbs Free Energy 0.132064 Eh
Sum of electronic and zero-point Energies -1216.548602 Eh
Sum of electronic and thermal Energies -1216.533895 Eh
Sum of electronic and thermal Enthalpies -1216.532951 Eh
Sum of electronic and thermal Free Energies -1216.591400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4559 -0.5117 -0.6191 1.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2231 -76.1356 -93.1362 4.2506 -9.1104 1.7051

Report data Creative Commons License
This HTML file Creative Commons License