GENERAL INFO

Title: 000197956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 O 5 P 2 S 3
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: -2607.63763308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6482 1.0027 -4.9172 5.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6222 -154.2592 -155.2290 -14.2984 -8.2836 -4.9529

JOB |

Energies

Energy Value Units
SCF Done: -2607.63763493 Eh
Zero-point correction 0.314387 Eh
Thermal correction to Energy 0.342092 Eh
Thermal correction to Enthalpy 0.343036 Eh
Thermal correction to Gibbs Free Energy 0.249471 Eh
Sum of electronic and zero-point Energies -2607.323248 Eh
Sum of electronic and thermal Energies -2607.295543 Eh
Sum of electronic and thermal Enthalpies -2607.294599 Eh
Sum of electronic and thermal Free Energies -2607.388164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 5.0068 -0.4481 5.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7256 -150.3006 -162.4980 3.5927 -4.5866 3.6793

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