GENERAL INFO

Title: 000258365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13O4PS
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: -1580.09579293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -4.2328 6.7501 7.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6538 -133.4130 -154.0672 -0.1392 -0.3169 3.9377

JOB |

Energies

Energy Value Units
SCF Done: -1580.09580961 Eh
Zero-point correction 0.236350 Eh
Thermal correction to Energy 0.256513 Eh
Thermal correction to Enthalpy 0.257457 Eh
Thermal correction to Gibbs Free Energy 0.187357 Eh
Sum of electronic and zero-point Energies -1579.859459 Eh
Sum of electronic and thermal Energies -1579.839297 Eh
Sum of electronic and thermal Enthalpies -1579.838352 Eh
Sum of electronic and thermal Free Energies -1579.908453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.5864 -6.5146 7.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6521 -133.7695 -150.9708 -0.0020 0.0001 -4.0033

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