GENERAL INFO

Title: 000008583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 4 O 14 P 3
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: -2683.81015809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5922 -7.3186 -8.6237 14.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6549 -220.1805 -224.2030 9.8875 14.3782 -11.9546

JOB |

Energies

Energy Value Units
SCF Done: -2683.81012948 Eh
Zero-point correction 0.298031 Eh
Thermal correction to Energy 0.329112 Eh
Thermal correction to Enthalpy 0.330056 Eh
Thermal correction to Gibbs Free Energy 0.237170 Eh
Sum of electronic and zero-point Energies -2683.512098 Eh
Sum of electronic and thermal Energies -2683.481018 Eh
Sum of electronic and thermal Enthalpies -2683.480074 Eh
Sum of electronic and thermal Free Energies -2683.572960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3480 -4.1020 2.5956 14.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0937 -201.5468 -209.8399 1.8105 -3.9097 2.6437

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