GENERAL INFO

Title: 000267074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N6O4P
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: -1321.22633358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 0.1131 -1.1897 1.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5553 -97.8588 -136.9674 -0.2036 1.2927 3.5707

JOB |

Energies

Energy Value Units
SCF Done: -1321.22630441 Eh
Zero-point correction 0.260858 Eh
Thermal correction to Energy 0.282034 Eh
Thermal correction to Enthalpy 0.282978 Eh
Thermal correction to Gibbs Free Energy 0.208115 Eh
Sum of electronic and zero-point Energies -1320.965446 Eh
Sum of electronic and thermal Energies -1320.944270 Eh
Sum of electronic and thermal Enthalpies -1320.943326 Eh
Sum of electronic and thermal Free Energies -1321.018189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0332 -1.1969 1.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4754 -97.5740 -137.7894 0.0701 -0.0288 0.1167

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