GENERAL INFO

Title: 000166760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 4 O 9 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: -1625.74043138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3916 -2.2498 -0.9326 8.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5682 -123.7112 -141.1580 -33.8448 -7.8823 -9.7877

JOB |

Energies

Energy Value Units
SCF Done: -1625.74041361 Eh
Zero-point correction 0.278381 Eh
Thermal correction to Energy 0.303332 Eh
Thermal correction to Enthalpy 0.304276 Eh
Thermal correction to Gibbs Free Energy 0.221624 Eh
Sum of electronic and zero-point Energies -1625.462033 Eh
Sum of electronic and thermal Energies -1625.437081 Eh
Sum of electronic and thermal Enthalpies -1625.436137 Eh
Sum of electronic and thermal Free Energies -1625.518789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1846 2.3567 1.9524 8.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4799 -117.4510 -143.6679 26.0175 9.5731 -2.6373

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