GENERAL INFO

Title: 000005698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1624.94975145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3490 -2.7674 0.5086 5.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8072 -108.1223 -131.3984 -20.4106 -3.5694 0.1506

JOB |

Energies

Energy Value Units
SCF Done: -1624.94978420 Eh
Zero-point correction 0.271762 Eh
Thermal correction to Energy 0.294688 Eh
Thermal correction to Enthalpy 0.295632 Eh
Thermal correction to Gibbs Free Energy 0.219155 Eh
Sum of electronic and zero-point Energies -1624.678022 Eh
Sum of electronic and thermal Energies -1624.655096 Eh
Sum of electronic and thermal Enthalpies -1624.654152 Eh
Sum of electronic and thermal Free Energies -1624.730629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7046 3.4386 -0.8953 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4846 -107.7766 -130.5017 19.8003 3.3405 2.3924

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