GENERAL INFO

Title: 000064541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 2 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: -1662.10841861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3893 -2.1076 -1.6840 3.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5634 -149.8938 -152.5564 -4.4139 -11.3718 2.1240

JOB |

Energies

Energy Value Units
SCF Done: -1662.10839114 Eh
Zero-point correction 0.433762 Eh
Thermal correction to Energy 0.457961 Eh
Thermal correction to Enthalpy 0.458905 Eh
Thermal correction to Gibbs Free Energy 0.376609 Eh
Sum of electronic and zero-point Energies -1661.674629 Eh
Sum of electronic and thermal Energies -1661.650430 Eh
Sum of electronic and thermal Enthalpies -1661.649486 Eh
Sum of electronic and thermal Free Energies -1661.731782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4666 2.0170 1.7294 3.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7140 -149.5373 -151.7229 2.9476 10.7307 2.7911

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