GENERAL INFO

Title: 000190272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116527
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: -1814.09266628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7245 -0.3214 4.3059 4.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2009 -154.7411 -161.1441 -12.4313 -6.4728 0.9817

JOB |

Energies

Energy Value Units
SCF Done: -1814.09261383 Eh
Zero-point correction 0.402050 Eh
Thermal correction to Energy 0.432841 Eh
Thermal correction to Enthalpy 0.433785 Eh
Thermal correction to Gibbs Free Energy 0.334324 Eh
Sum of electronic and zero-point Energies -1813.690564 Eh
Sum of electronic and thermal Energies -1813.659773 Eh
Sum of electronic and thermal Enthalpies -1813.658829 Eh
Sum of electronic and thermal Free Energies -1813.758290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 0.2227 4.3343 4.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1434 -157.3822 -160.4235 -8.3282 -3.7263 -0.5732

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