GENERAL INFO

Title: 000121885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -2625.91130537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6001 12.1788 -1.8646 19.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7608 -218.9251 -214.1952 -3.8306 -16.1351 2.9356

JOB |

Energies

Energy Value Units
SCF Done: -2625.91122424 Eh
Zero-point correction 0.302142 Eh
Thermal correction to Energy 0.334626 Eh
Thermal correction to Enthalpy 0.335570 Eh
Thermal correction to Gibbs Free Energy 0.237124 Eh
Sum of electronic and zero-point Energies -2625.609082 Eh
Sum of electronic and thermal Energies -2625.576599 Eh
Sum of electronic and thermal Enthalpies -2625.575654 Eh
Sum of electronic and thermal Free Energies -2625.674100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9084 -14.0741 -1.9054 19.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7251 -213.7208 -212.5413 19.7644 22.0092 0.7581

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