GENERAL INFO

Title: 000189155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 3 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: -2667.79879152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9819 -1.1672 -4.3819 8.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6776 -225.5505 -215.2809 12.3956 29.5975 -5.3645

JOB |

Energies

Energy Value Units
SCF Done: -2667.79867988 Eh
Zero-point correction 0.309750 Eh
Thermal correction to Energy 0.340244 Eh
Thermal correction to Enthalpy 0.341188 Eh
Thermal correction to Gibbs Free Energy 0.247572 Eh
Sum of electronic and zero-point Energies -2667.488930 Eh
Sum of electronic and thermal Energies -2667.458436 Eh
Sum of electronic and thermal Enthalpies -2667.457492 Eh
Sum of electronic and thermal Free Energies -2667.551108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8593 2.7389 0.2130 8.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1902 -203.5299 -222.3932 -23.0963 4.7389 1.2626

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