GENERAL INFO

Title: 000122112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 5 O 6 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: -1416.32093222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2112 0.8290 -3.9691 18.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8356 -102.8060 -128.7874 -2.4758 5.9447 4.3451

JOB |

Energies

Energy Value Units
SCF Done: -1416.32093643 Eh
Zero-point correction 0.253941 Eh
Thermal correction to Energy 0.275936 Eh
Thermal correction to Enthalpy 0.276880 Eh
Thermal correction to Gibbs Free Energy 0.201536 Eh
Sum of electronic and zero-point Energies -1416.066995 Eh
Sum of electronic and thermal Energies -1416.045000 Eh
Sum of electronic and thermal Enthalpies -1416.044056 Eh
Sum of electronic and thermal Free Energies -1416.119401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0463 4.1018 -2.3641 18.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8751 -105.6844 -128.3688 14.2699 -7.0778 -3.4634

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