GENERAL INFO

Title: 000127777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 6 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: -2794.37873371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2387 -6.1657 -1.4897 8.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8272 -234.4307 -210.0497 45.1812 -12.3830 3.1293

JOB |

Energies

Energy Value Units
SCF Done: -2794.37860900 Eh
Zero-point correction 0.328782 Eh
Thermal correction to Energy 0.362918 Eh
Thermal correction to Enthalpy 0.363862 Eh
Thermal correction to Gibbs Free Energy 0.262933 Eh
Sum of electronic and zero-point Energies -2794.049827 Eh
Sum of electronic and thermal Energies -2794.015691 Eh
Sum of electronic and thermal Enthalpies -2794.014747 Eh
Sum of electronic and thermal Free Energies -2794.115676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9394 4.3139 0.9400 8.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9699 -209.6891 -210.5320 -32.2917 16.6025 -0.5547

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