GENERAL INFO

Title: 000065356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 5 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: -1379.25872070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3417 3.9840 3.2931 8.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9558 -115.2552 -130.3785 -26.0621 -11.4003 1.9309

JOB |

Energies

Energy Value Units
SCF Done: -1379.25870714 Eh
Zero-point correction 0.259419 Eh
Thermal correction to Energy 0.278627 Eh
Thermal correction to Enthalpy 0.279571 Eh
Thermal correction to Gibbs Free Energy 0.211721 Eh
Sum of electronic and zero-point Energies -1378.999288 Eh
Sum of electronic and thermal Energies -1378.980080 Eh
Sum of electronic and thermal Enthalpies -1378.979136 Eh
Sum of electronic and thermal Free Energies -1379.046986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6564 5.5753 1.9603 8.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5914 -119.2568 -128.8782 -28.8293 -0.0179 -2.4810

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