GENERAL INFO

Title: 000122036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2778.74442840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 3.8917 -0.5921 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1714 -192.6082 -203.7298 -28.0679 -24.2730 -2.8808

JOB |

Energies

Energy Value Units
SCF Done: -2778.74440830 Eh
Zero-point correction 0.355091 Eh
Thermal correction to Energy 0.390761 Eh
Thermal correction to Enthalpy 0.391705 Eh
Thermal correction to Gibbs Free Energy 0.286719 Eh
Sum of electronic and zero-point Energies -2778.389318 Eh
Sum of electronic and thermal Energies -2778.353648 Eh
Sum of electronic and thermal Enthalpies -2778.352703 Eh
Sum of electronic and thermal Free Energies -2778.457690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7946 -3.2176 -2.4400 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7408 -183.2897 -190.6476 -44.5170 22.5573 -6.6039

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