GENERAL INFO

Title: 000122035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 5 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: -2778.39409691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0373 -1.5868 3.0159 13.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6499 -200.3986 -217.5782 11.3084 1.8662 27.4444

JOB |

Energies

Energy Value Units
SCF Done: -2778.39412416 Eh
Zero-point correction 0.344421 Eh
Thermal correction to Energy 0.378111 Eh
Thermal correction to Enthalpy 0.379055 Eh
Thermal correction to Gibbs Free Energy 0.281639 Eh
Sum of electronic and zero-point Energies -2778.049704 Eh
Sum of electronic and thermal Energies -2778.016014 Eh
Sum of electronic and thermal Enthalpies -2778.015069 Eh
Sum of electronic and thermal Free Energies -2778.112485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3139 3.5286 -7.9229 13.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7772 -214.0691 -225.7400 -27.9723 9.9432 -15.1802

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