GENERAL INFO

Title: 000268433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N2O5P
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: -1139.51862758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4715 8.5495 -1.8632 9.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3355 -112.8023 -103.6334 -2.9792 -0.8838 1.9670

JOB |

Energies

Energy Value Units
SCF Done: -1139.51854670 Eh
Zero-point correction 0.238588 Eh
Thermal correction to Energy 0.256312 Eh
Thermal correction to Enthalpy 0.257256 Eh
Thermal correction to Gibbs Free Energy 0.192154 Eh
Sum of electronic and zero-point Energies -1139.279959 Eh
Sum of electronic and thermal Energies -1139.262235 Eh
Sum of electronic and thermal Enthalpies -1139.261291 Eh
Sum of electronic and thermal Free Energies -1139.326393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1360 8.3046 3.0232 9.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3058 -110.9444 -104.5653 2.7092 -0.0417 -3.0228

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