GENERAL INFO

Title: 000239348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14NO2PS
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: -1180.76317848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5416 -0.0623 2.6990 2.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0447 -73.0529 -90.0652 0.9644 -0.6793 -2.1245

JOB |

Energies

Energy Value Units
SCF Done: -1180.76306964 Eh
Zero-point correction 0.200087 Eh
Thermal correction to Energy 0.215251 Eh
Thermal correction to Enthalpy 0.216195 Eh
Thermal correction to Gibbs Free Energy 0.154966 Eh
Sum of electronic and zero-point Energies -1180.562982 Eh
Sum of electronic and thermal Energies -1180.547819 Eh
Sum of electronic and thermal Enthalpies -1180.546875 Eh
Sum of electronic and thermal Free Energies -1180.608103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7834 -0.1688 -2.6347 2.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5959 -73.6259 -89.2641 -1.0946 -0.2719 -2.6943

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