GENERAL INFO

Title: 000157224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 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: -1141.55827302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9360 1.0120 -1.9036 4.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6604 -74.2541 -81.2573 5.4699 -5.8637 1.4973

JOB |

Energies

Energy Value Units
SCF Done: -1141.55829369 Eh
Zero-point correction 0.175161 Eh
Thermal correction to Energy 0.187903 Eh
Thermal correction to Enthalpy 0.188847 Eh
Thermal correction to Gibbs Free Energy 0.135328 Eh
Sum of electronic and zero-point Energies -1141.383133 Eh
Sum of electronic and thermal Energies -1141.370391 Eh
Sum of electronic and thermal Enthalpies -1141.369446 Eh
Sum of electronic and thermal Free Energies -1141.422966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8702 -2.0703 -0.9354 4.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1965 -80.3941 -75.7193 -6.7945 -2.8106 -0.5902

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