GENERAL INFO

Title: 000084217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 3 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: -1599.57038355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0859 -0.1075 -2.7756 2.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0230 -145.0355 -143.6904 -0.0887 5.1469 -0.4486

JOB |

Energies

Energy Value Units
SCF Done: -1599.57015574 Eh
Zero-point correction 0.368100 Eh
Thermal correction to Energy 0.389254 Eh
Thermal correction to Enthalpy 0.390198 Eh
Thermal correction to Gibbs Free Energy 0.315690 Eh
Sum of electronic and zero-point Energies -1599.202056 Eh
Sum of electronic and thermal Energies -1599.180902 Eh
Sum of electronic and thermal Enthalpies -1599.179957 Eh
Sum of electronic and thermal Free Energies -1599.254466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0584 0.3167 -2.7605 2.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1863 -144.8789 -143.8553 0.3596 0.8706 -5.5391

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