GENERAL INFO

Title: 000279963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N3O2PS
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: -1604.14388032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5328 1.6033 -5.9192 6.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2439 -132.9679 -154.9818 3.1659 -6.4087 9.2188

JOB |

Energies

Energy Value Units
SCF Done: -1604.14382600 Eh
Zero-point correction 0.429526 Eh
Thermal correction to Energy 0.457865 Eh
Thermal correction to Enthalpy 0.458809 Eh
Thermal correction to Gibbs Free Energy 0.372954 Eh
Sum of electronic and zero-point Energies -1603.714300 Eh
Sum of electronic and thermal Energies -1603.685961 Eh
Sum of electronic and thermal Enthalpies -1603.685017 Eh
Sum of electronic and thermal Free Energies -1603.770872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1873 2.4279 -6.0616 6.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4813 -135.4105 -153.2493 2.3244 -2.0438 11.3851

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