GENERAL INFO

Title: 000004795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 6 O 12 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: -2644.11594321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5262 -3.9941 -1.2384 4.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5710 -228.4544 -201.3942 -6.3761 17.4633 2.3124

JOB |

Energies

Energy Value Units
SCF Done: -2644.11566567 Eh
Zero-point correction 0.324558 Eh
Thermal correction to Energy 0.356070 Eh
Thermal correction to Enthalpy 0.357014 Eh
Thermal correction to Gibbs Free Energy 0.262209 Eh
Sum of electronic and zero-point Energies -2643.791108 Eh
Sum of electronic and thermal Energies -2643.759596 Eh
Sum of electronic and thermal Enthalpies -2643.758652 Eh
Sum of electronic and thermal Free Energies -2643.853456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6550 -3.9782 0.9947 4.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0404 -221.0158 -212.8717 0.2049 8.1801 10.3650

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