GENERAL INFO

Title: 000159144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 O 5 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: -1466.24826143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3469 1.7160 2.9999 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7197 -101.7030 -116.6634 -12.1895 -0.1082 3.7500

JOB |

Energies

Energy Value Units
SCF Done: -1466.24807087 Eh
Zero-point correction 0.230785 Eh
Thermal correction to Energy 0.252948 Eh
Thermal correction to Enthalpy 0.253893 Eh
Thermal correction to Gibbs Free Energy 0.170716 Eh
Sum of electronic and zero-point Energies -1466.017286 Eh
Sum of electronic and thermal Energies -1465.995123 Eh
Sum of electronic and thermal Enthalpies -1465.994178 Eh
Sum of electronic and thermal Free Energies -1466.077355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5370 1.8279 -2.7045 4.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5383 -99.1910 -116.7943 14.0088 1.6749 -0.5027

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