GENERAL INFO

Title: 000147591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 15 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: -2666.74757325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3125 -4.8599 5.2050 8.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4349 -205.9354 -181.3895 -0.0760 8.3765 -3.4157

JOB |

Energies

Energy Value Units
SCF Done: -2666.74744504 Eh
Zero-point correction 0.299094 Eh
Thermal correction to Energy 0.332637 Eh
Thermal correction to Enthalpy 0.333581 Eh
Thermal correction to Gibbs Free Energy 0.231489 Eh
Sum of electronic and zero-point Energies -2666.448351 Eh
Sum of electronic and thermal Energies -2666.414808 Eh
Sum of electronic and thermal Enthalpies -2666.413864 Eh
Sum of electronic and thermal Free Energies -2666.515956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8704 -4.0473 5.4037 8.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1536 -208.7361 -180.8540 -4.6181 8.7363 -0.6286

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