GENERAL INFO

Title: 000218933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22NO2PS
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: -1451.98404865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4786 0.2169 -0.2789 2.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6381 -120.6094 -123.8446 0.2214 2.4796 3.3422

JOB |

Energies

Energy Value Units
SCF Done: -1451.98391651 Eh
Zero-point correction 0.328730 Eh
Thermal correction to Energy 0.350546 Eh
Thermal correction to Enthalpy 0.351490 Eh
Thermal correction to Gibbs Free Energy 0.274603 Eh
Sum of electronic and zero-point Energies -1451.655186 Eh
Sum of electronic and thermal Energies -1451.633370 Eh
Sum of electronic and thermal Enthalpies -1451.632426 Eh
Sum of electronic and thermal Free Energies -1451.709313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4695 0.2322 0.3453 2.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0894 -124.3136 -119.9596 0.3930 2.1552 -3.2658

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