GENERAL INFO

Title: 000205683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23O3PS
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: -1434.97593340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0268 -0.2973 -3.2550 3.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7116 -111.6505 -124.6341 2.3072 -11.2133 2.0448

JOB |

Energies

Energy Value Units
SCF Done: -1434.97599906 Eh
Zero-point correction 0.335551 Eh
Thermal correction to Energy 0.356180 Eh
Thermal correction to Enthalpy 0.357124 Eh
Thermal correction to Gibbs Free Energy 0.286544 Eh
Sum of electronic and zero-point Energies -1434.640449 Eh
Sum of electronic and thermal Energies -1434.619819 Eh
Sum of electronic and thermal Enthalpies -1434.618875 Eh
Sum of electronic and thermal Free Energies -1434.689455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0834 -0.3465 -3.2315 3.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9329 -111.3175 -123.5218 2.1616 -10.2863 1.0179

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