GENERAL INFO

Title: 000107160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 O 7 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: -1814.06269923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6471 -6.0447 -0.5379 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0040 -169.5316 -156.2015 6.0265 -2.3587 -5.2399

JOB |

Energies

Energy Value Units
SCF Done: -1814.06266264 Eh
Zero-point correction 0.402916 Eh
Thermal correction to Energy 0.434092 Eh
Thermal correction to Enthalpy 0.435036 Eh
Thermal correction to Gibbs Free Energy 0.332871 Eh
Sum of electronic and zero-point Energies -1813.659746 Eh
Sum of electronic and thermal Energies -1813.628571 Eh
Sum of electronic and thermal Enthalpies -1813.627627 Eh
Sum of electronic and thermal Free Energies -1813.729791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7945 -6.0263 -0.5464 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0787 -166.8324 -156.1292 4.5312 -3.7141 -5.6330

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