GENERAL INFO

Title: 000000350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 1 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: -1751.63438506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1269 -0.0275 0.6353 3.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1507 -145.2314 -148.8952 12.6880 -4.5572 2.0144

JOB |

Energies

Energy Value Units
SCF Done: -1751.63442128 Eh
Zero-point correction 0.333912 Eh
Thermal correction to Energy 0.361099 Eh
Thermal correction to Enthalpy 0.362043 Eh
Thermal correction to Gibbs Free Energy 0.269491 Eh
Sum of electronic and zero-point Energies -1751.300509 Eh
Sum of electronic and thermal Energies -1751.273322 Eh
Sum of electronic and thermal Enthalpies -1751.272378 Eh
Sum of electronic and thermal Free Energies -1751.364930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1184 -0.0897 -0.6721 3.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1167 -145.5715 -147.3644 -12.6910 -0.2877 -2.8793

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