GENERAL INFO

Title: 000111359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 2 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: -1681.71825877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7114 -1.2148 -0.0790 1.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9147 -111.8902 -126.5148 3.0577 -0.0140 0.1755

JOB |

Energies

Energy Value Units
SCF Done: -1681.71811119 Eh
Zero-point correction 0.315465 Eh
Thermal correction to Energy 0.336935 Eh
Thermal correction to Enthalpy 0.337879 Eh
Thermal correction to Gibbs Free Energy 0.262281 Eh
Sum of electronic and zero-point Energies -1681.402646 Eh
Sum of electronic and thermal Energies -1681.381176 Eh
Sum of electronic and thermal Enthalpies -1681.380232 Eh
Sum of electronic and thermal Free Energies -1681.455831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6768 -1.2323 0.0954 1.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8195 -111.7496 -126.3122 2.7473 -0.4825 -1.6612

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