GENERAL INFO

Title: 000092037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 4 P 1 S 2
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: -1792.68250397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9621 -0.1232 -1.8232 2.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3409 -116.2401 -127.8370 8.4998 2.3477 1.4448

JOB |

Energies

Energy Value Units
SCF Done: -1792.68247843 Eh
Zero-point correction 0.294992 Eh
Thermal correction to Energy 0.318366 Eh
Thermal correction to Enthalpy 0.319311 Eh
Thermal correction to Gibbs Free Energy 0.240750 Eh
Sum of electronic and zero-point Energies -1792.387487 Eh
Sum of electronic and thermal Energies -1792.364112 Eh
Sum of electronic and thermal Enthalpies -1792.363168 Eh
Sum of electronic and thermal Free Energies -1792.441728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9954 -0.2541 1.7717 2.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1051 -116.0559 -127.4422 -8.6920 1.5468 -0.4775

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