GENERAL INFO

Title: 000031957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1637.71520266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1303 -1.4733 -2.5570 2.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0733 -134.0923 -140.6229 -8.9295 -3.9680 -3.5994

JOB |

Energies

Energy Value Units
SCF Done: -1637.71519483 Eh
Zero-point correction 0.364505 Eh
Thermal correction to Energy 0.390277 Eh
Thermal correction to Enthalpy 0.391221 Eh
Thermal correction to Gibbs Free Energy 0.304736 Eh
Sum of electronic and zero-point Energies -1637.350690 Eh
Sum of electronic and thermal Energies -1637.324918 Eh
Sum of electronic and thermal Enthalpies -1637.323974 Eh
Sum of electronic and thermal Free Energies -1637.410459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 1.4275 2.5765 2.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1351 -132.6126 -140.3723 9.0425 3.7421 -2.9325

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