GENERAL INFO

Title: 000088160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 O 6 P 1 S 2
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: -2019.16707073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2065 -0.6970 6.3103 6.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8344 -127.7146 -152.5085 15.7117 2.6676 2.1470

JOB |

Energies

Energy Value Units
SCF Done: -2019.16694910 Eh
Zero-point correction 0.317073 Eh
Thermal correction to Energy 0.344452 Eh
Thermal correction to Enthalpy 0.345396 Eh
Thermal correction to Gibbs Free Energy 0.252316 Eh
Sum of electronic and zero-point Energies -2018.849876 Eh
Sum of electronic and thermal Energies -2018.822497 Eh
Sum of electronic and thermal Enthalpies -2018.821553 Eh
Sum of electronic and thermal Free Energies -2018.914633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9475 1.5676 6.1977 6.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6433 -114.8509 -150.2297 2.1475 0.6472 -4.9008

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