GENERAL INFO

Title: 000025834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 3 P 1 S 1
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: -1393.33953272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3915 0.7056 1.7927 2.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1454 -96.3206 -120.4174 1.0689 1.5753 -1.6577

JOB |

Energies

Energy Value Units
SCF Done: -1393.33950306 Eh
Zero-point correction 0.261157 Eh
Thermal correction to Energy 0.279749 Eh
Thermal correction to Enthalpy 0.280693 Eh
Thermal correction to Gibbs Free Energy 0.210752 Eh
Sum of electronic and zero-point Energies -1393.078346 Eh
Sum of electronic and thermal Energies -1393.059755 Eh
Sum of electronic and thermal Enthalpies -1393.058810 Eh
Sum of electronic and thermal Free Energies -1393.128751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4266 0.1765 -1.8917 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1820 -96.9810 -120.1157 1.2549 -1.6756 3.6862

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