GENERAL INFO

Title: 000023426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 2 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: -1087.48852233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.2384 -0.4223 2.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3094 -81.0120 -63.0791 0.0005 -0.0007 1.6616

JOB |

Energies

Energy Value Units
SCF Done: -1087.48848192 Eh
Zero-point correction 0.178606 Eh
Thermal correction to Energy 0.192072 Eh
Thermal correction to Enthalpy 0.193016 Eh
Thermal correction to Gibbs Free Energy 0.136536 Eh
Sum of electronic and zero-point Energies -1087.309876 Eh
Sum of electronic and thermal Energies -1087.296410 Eh
Sum of electronic and thermal Enthalpies -1087.295466 Eh
Sum of electronic and thermal Free Energies -1087.351946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.9229 1.2217 2.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3078 -69.1890 -73.5140 0.0002 -0.0012 8.8056

Report data Creative Commons License
This HTML file Creative Commons License