GENERAL INFO

Title: 000169121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -2777.10004334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1153 11.3385 7.8414 15.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5583 -226.9486 -217.7527 1.5415 32.2895 14.9397

JOB |

Energies

Energy Value Units
SCF Done: -2777.09991123 Eh
Zero-point correction 0.320948 Eh
Thermal correction to Energy 0.355007 Eh
Thermal correction to Enthalpy 0.355952 Eh
Thermal correction to Gibbs Free Energy 0.254311 Eh
Sum of electronic and zero-point Energies -2776.778963 Eh
Sum of electronic and thermal Energies -2776.744904 Eh
Sum of electronic and thermal Enthalpies -2776.743960 Eh
Sum of electronic and thermal Free Energies -2776.845600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0306 9.0313 -7.2578 15.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7009 -209.1077 -238.1663 -12.7638 16.2450 -23.4204

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