GENERAL INFO

Title: 000001813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 13 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: -2663.96767215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9085 -0.5784 4.1751 10.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5515 -233.1904 -205.6615 38.7054 -6.6656 37.9974

JOB |

Energies

Energy Value Units
SCF Done: -2663.96752484 Eh
Zero-point correction 0.309937 Eh
Thermal correction to Energy 0.341669 Eh
Thermal correction to Enthalpy 0.342613 Eh
Thermal correction to Gibbs Free Energy 0.247314 Eh
Sum of electronic and zero-point Energies -2663.657588 Eh
Sum of electronic and thermal Energies -2663.625856 Eh
Sum of electronic and thermal Enthalpies -2663.624911 Eh
Sum of electronic and thermal Free Energies -2663.720211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9010 5.6771 -6.0092 10.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6814 -163.3330 -222.0293 -1.9868 39.8721 3.0864

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