GENERAL INFO

Title: 000178637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 2 O 4 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: -1699.04569622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7341 2.1003 -7.5897 8.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0864 -134.0087 -166.0170 8.9830 -13.4332 -5.2601

JOB |

Energies

Energy Value Units
SCF Done: -1699.04564430 Eh
Zero-point correction 0.426504 Eh
Thermal correction to Energy 0.451612 Eh
Thermal correction to Enthalpy 0.452556 Eh
Thermal correction to Gibbs Free Energy 0.371663 Eh
Sum of electronic and zero-point Energies -1698.619140 Eh
Sum of electronic and thermal Energies -1698.594032 Eh
Sum of electronic and thermal Enthalpies -1698.593088 Eh
Sum of electronic and thermal Free Energies -1698.673982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7783 -3.3254 -7.3041 8.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5722 -141.1429 -163.8815 8.7654 12.2200 -1.8836

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