GENERAL INFO

Title: 000001462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 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: -2588.81784410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7269 -6.6639 -4.2562 14.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.4027 -175.0951 -197.5482 14.5826 -11.7440 23.1751

JOB |

Energies

Energy Value Units
SCF Done: -2588.81767406 Eh
Zero-point correction 0.306090 Eh
Thermal correction to Energy 0.337592 Eh
Thermal correction to Enthalpy 0.338537 Eh
Thermal correction to Gibbs Free Energy 0.241464 Eh
Sum of electronic and zero-point Energies -2588.511584 Eh
Sum of electronic and thermal Energies -2588.480082 Eh
Sum of electronic and thermal Enthalpies -2588.479137 Eh
Sum of electronic and thermal Free Energies -2588.576210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9209 6.9450 3.0499 14.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.2318 -165.5751 -204.9194 -16.8932 16.8412 17.8856

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