GENERAL INFO

Title: 000123850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1663.62663379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0230 5.0606 -3.6873 6.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6439 -152.3005 -144.3810 3.6172 7.2430 -16.4821

JOB |

Energies

Energy Value Units
SCF Done: -1663.62668814 Eh
Zero-point correction 0.283719 Eh
Thermal correction to Energy 0.307700 Eh
Thermal correction to Enthalpy 0.308644 Eh
Thermal correction to Gibbs Free Energy 0.230128 Eh
Sum of electronic and zero-point Energies -1663.342970 Eh
Sum of electronic and thermal Energies -1663.318988 Eh
Sum of electronic and thermal Enthalpies -1663.318044 Eh
Sum of electronic and thermal Free Energies -1663.396560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3654 -6.1048 -1.0551 6.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2249 -143.1499 -157.3486 -20.6295 -6.3067 10.9537

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