GENERAL INFO

Title: 000114253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 Cl 1 O 5 P 2 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: -2271.05986820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1105 -2.6987 -3.1721 4.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5348 -135.1932 -143.3693 -1.3365 -1.7728 3.8942

JOB |

Energies

Energy Value Units
SCF Done: -2271.05973287 Eh
Zero-point correction 0.303301 Eh
Thermal correction to Energy 0.329095 Eh
Thermal correction to Enthalpy 0.330039 Eh
Thermal correction to Gibbs Free Energy 0.242634 Eh
Sum of electronic and zero-point Energies -2270.756431 Eh
Sum of electronic and thermal Energies -2270.730638 Eh
Sum of electronic and thermal Enthalpies -2270.729694 Eh
Sum of electronic and thermal Free Energies -2270.817099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7789 1.4768 3.9751 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0607 -138.0753 -144.3125 0.6620 0.8325 5.4908

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