GENERAL INFO

Title: 000198298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N2O4PS
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: -1577.78867135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0579 -1.6530 0.7356 2.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7787 -110.4838 -135.2536 8.5296 -1.2778 0.8253

JOB |

Energies

Energy Value Units
SCF Done: -1577.78853213 Eh
Zero-point correction 0.273137 Eh
Thermal correction to Energy 0.295589 Eh
Thermal correction to Enthalpy 0.296533 Eh
Thermal correction to Gibbs Free Energy 0.218077 Eh
Sum of electronic and zero-point Energies -1577.515395 Eh
Sum of electronic and thermal Energies -1577.492943 Eh
Sum of electronic and thermal Enthalpies -1577.491999 Eh
Sum of electronic and thermal Free Energies -1577.570455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9699 -1.8055 -0.6029 2.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3669 -111.4419 -134.7277 -7.6097 0.7826 -3.6730

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