GENERAL INFO

Title: 000066126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 O 3 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: -1869.83560443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6727 0.0471 -0.9613 1.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3661 -118.4508 -145.8504 1.0690 7.3356 -0.6380

JOB |

Energies

Energy Value Units
SCF Done: -1869.83561578 Eh
Zero-point correction 0.316299 Eh
Thermal correction to Energy 0.341208 Eh
Thermal correction to Enthalpy 0.342152 Eh
Thermal correction to Gibbs Free Energy 0.257331 Eh
Sum of electronic and zero-point Energies -1869.519317 Eh
Sum of electronic and thermal Energies -1869.494408 Eh
Sum of electronic and thermal Enthalpies -1869.493464 Eh
Sum of electronic and thermal Free Energies -1869.578285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6868 0.0964 0.9321 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7989 -118.3892 -145.7412 -1.0426 7.9448 0.7188

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