GENERAL INFO

Title: 000190355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 4 P 2 S 4
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: -3004.18623801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4986 -2.3312 5.2922 5.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9958 -163.4056 -163.9651 9.0839 -4.0214 -0.3657

JOB |

Energies

Energy Value Units
SCF Done: -3004.18600191 Eh
Zero-point correction 0.278879 Eh
Thermal correction to Energy 0.307418 Eh
Thermal correction to Enthalpy 0.308362 Eh
Thermal correction to Gibbs Free Energy 0.215096 Eh
Sum of electronic and zero-point Energies -3003.907123 Eh
Sum of electronic and thermal Energies -3003.878584 Eh
Sum of electronic and thermal Enthalpies -3003.877640 Eh
Sum of electronic and thermal Free Energies -3003.970906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1580 2.9599 5.0606 5.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3222 -161.4265 -162.2023 9.7837 1.5171 2.9696

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