GENERAL INFO

Title: 000001461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 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: -2441.40565824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9521 -6.6727 1.5949 10.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9390 -222.5737 -171.5015 10.3967 3.7903 -7.2662

JOB |

Energies

Energy Value Units
SCF Done: -2441.40569570 Eh
Zero-point correction 0.290528 Eh
Thermal correction to Energy 0.319330 Eh
Thermal correction to Enthalpy 0.320274 Eh
Thermal correction to Gibbs Free Energy 0.230211 Eh
Sum of electronic and zero-point Energies -2441.115167 Eh
Sum of electronic and thermal Energies -2441.086366 Eh
Sum of electronic and thermal Enthalpies -2441.085422 Eh
Sum of electronic and thermal Free Energies -2441.175485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3560 -7.3661 1.3928 10.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4682 -217.3114 -174.8196 17.2813 1.5247 -14.5711

Report data Creative Commons License
This HTML file Creative Commons License