GENERAL INFO

Title: 000281144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21O5PS
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: -1545.99639277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 -0.0131 -1.0082 1.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0231 -112.8398 -133.0556 -0.5396 8.3378 5.6970

JOB |

Energies

Energy Value Units
SCF Done: -1545.99645667 Eh
Zero-point correction 0.309315 Eh
Thermal correction to Energy 0.334230 Eh
Thermal correction to Enthalpy 0.335174 Eh
Thermal correction to Gibbs Free Energy 0.252278 Eh
Sum of electronic and zero-point Energies -1545.687142 Eh
Sum of electronic and thermal Energies -1545.662227 Eh
Sum of electronic and thermal Enthalpies -1545.661283 Eh
Sum of electronic and thermal Free Energies -1545.744179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2279 -0.1474 0.9895 1.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7592 -111.6933 -133.8798 -0.4979 9.7692 -2.7445

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