GENERAL INFO

Title: 000129986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 5 O 7 P 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: -1569.94409069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2840 4.3505 -1.6613 8.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3879 -157.9273 -129.3746 -5.7218 30.6663 -17.8739

JOB |

Energies

Energy Value Units
SCF Done: -1569.94399119 Eh
Zero-point correction 0.313775 Eh
Thermal correction to Energy 0.339497 Eh
Thermal correction to Enthalpy 0.340441 Eh
Thermal correction to Gibbs Free Energy 0.254676 Eh
Sum of electronic and zero-point Energies -1569.630217 Eh
Sum of electronic and thermal Energies -1569.604494 Eh
Sum of electronic and thermal Enthalpies -1569.603550 Eh
Sum of electronic and thermal Free Energies -1569.689316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2740 -3.0592 -3.5328 8.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6092 -144.2498 -154.3344 36.5168 9.2196 21.2839

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