GENERAL INFO

Title: 000111420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -1720.96870260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1598 2.5210 1.6279 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5224 -124.4721 -127.9376 -8.2981 -5.2600 -4.2814

JOB |

Energies

Energy Value Units
SCF Done: -1720.96866692 Eh
Zero-point correction 0.344302 Eh
Thermal correction to Energy 0.367854 Eh
Thermal correction to Enthalpy 0.368798 Eh
Thermal correction to Gibbs Free Energy 0.287543 Eh
Sum of electronic and zero-point Energies -1720.624365 Eh
Sum of electronic and thermal Energies -1720.600813 Eh
Sum of electronic and thermal Enthalpies -1720.599869 Eh
Sum of electronic and thermal Free Energies -1720.681124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 2.2387 -1.9751 3.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9005 -122.1729 -129.1535 6.4602 -5.8172 3.1253

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