GENERAL INFO

Title: 000089981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -1430.58176129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2468 -1.7888 -3.6818 5.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7449 -100.7196 -116.4372 -9.2958 6.9629 6.0550

JOB |

Energies

Energy Value Units
SCF Done: -1430.58174228 Eh
Zero-point correction 0.271321 Eh
Thermal correction to Energy 0.292468 Eh
Thermal correction to Enthalpy 0.293412 Eh
Thermal correction to Gibbs Free Energy 0.218167 Eh
Sum of electronic and zero-point Energies -1430.310421 Eh
Sum of electronic and thermal Energies -1430.289274 Eh
Sum of electronic and thermal Enthalpies -1430.288330 Eh
Sum of electronic and thermal Free Energies -1430.363575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0067 -2.3834 -3.5467 5.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1155 -99.3952 -116.2148 -9.2843 7.6305 3.4676

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