GENERAL INFO

Title: 000000621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 6 P 1
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: -1454.38121707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5156 -3.5062 0.5668 3.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5962 -126.8168 -134.6530 22.1584 -16.6429 11.4013

JOB |

Energies

Energy Value Units
SCF Done: -1454.38122510 Eh
Zero-point correction 0.261186 Eh
Thermal correction to Energy 0.282951 Eh
Thermal correction to Enthalpy 0.283895 Eh
Thermal correction to Gibbs Free Energy 0.206577 Eh
Sum of electronic and zero-point Energies -1454.120039 Eh
Sum of electronic and thermal Energies -1454.098275 Eh
Sum of electronic and thermal Enthalpies -1454.097330 Eh
Sum of electronic and thermal Free Energies -1454.174648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5975 3.4942 0.5599 3.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3677 -125.8341 -134.1034 20.1216 16.4574 -10.5037

Report data Creative Commons License
This HTML file Creative Commons License