GENERAL INFO

Title: 000182100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 2 P 1 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: -2040.45001104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6140 -0.0866 5.1667 5.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8163 -115.5444 -130.8952 -3.3326 4.4307 2.1989

JOB |

Energies

Energy Value Units
SCF Done: -2040.44975876 Eh
Zero-point correction 0.292288 Eh
Thermal correction to Energy 0.314529 Eh
Thermal correction to Enthalpy 0.315473 Eh
Thermal correction to Gibbs Free Energy 0.233727 Eh
Sum of electronic and zero-point Energies -2040.157471 Eh
Sum of electronic and thermal Energies -2040.135230 Eh
Sum of electronic and thermal Enthalpies -2040.134286 Eh
Sum of electronic and thermal Free Energies -2040.216032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9950 0.8642 4.9586 5.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5824 -115.0119 -126.6469 -2.4032 4.4692 -0.2268

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