GENERAL INFO

Title: 000128476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 4 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: -2647.01439720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8231 -6.0389 0.1399 9.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7410 -170.4897 -216.1207 -2.5167 -0.5707 1.9678

JOB |

Energies

Energy Value Units
SCF Done: -2647.01421765 Eh
Zero-point correction 0.316005 Eh
Thermal correction to Energy 0.346638 Eh
Thermal correction to Enthalpy 0.347582 Eh
Thermal correction to Gibbs Free Energy 0.255829 Eh
Sum of electronic and zero-point Energies -2646.698213 Eh
Sum of electronic and thermal Energies -2646.667580 Eh
Sum of electronic and thermal Enthalpies -2646.666636 Eh
Sum of electronic and thermal Free Energies -2646.758388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4708 2.8606 -1.7714 9.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0650 -219.5123 -216.3953 -29.0040 -0.5297 3.2590

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