GENERAL INFO

Title: 000207725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123377
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: -1216.71144362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8850 -1.0109 5.3902 5.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8310 -76.9668 -92.6671 3.1892 -0.0123 4.7004

JOB |

Energies

Energy Value Units
SCF Done: -1216.71155449 Eh
Zero-point correction 0.175248 Eh
Thermal correction to Energy 0.190829 Eh
Thermal correction to Enthalpy 0.191773 Eh
Thermal correction to Gibbs Free Energy 0.129726 Eh
Sum of electronic and zero-point Energies -1216.536306 Eh
Sum of electronic and thermal Energies -1216.520726 Eh
Sum of electronic and thermal Enthalpies -1216.519781 Eh
Sum of electronic and thermal Free Energies -1216.581828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2275 -4.0907 -3.9222 5.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1700 -82.7157 -87.0802 -4.7878 -0.3687 -9.1415

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