GENERAL INFO

Title: 000000224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 7 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: -1529.52517351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9645 -5.1847 -7.8410 9.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8804 -111.7897 -150.5716 21.5218 18.6652 -1.3861

JOB |

Energies

Energy Value Units
SCF Done: -1529.52520129 Eh
Zero-point correction 0.265189 Eh
Thermal correction to Energy 0.287493 Eh
Thermal correction to Enthalpy 0.288437 Eh
Thermal correction to Gibbs Free Energy 0.212550 Eh
Sum of electronic and zero-point Energies -1529.260012 Eh
Sum of electronic and thermal Energies -1529.237709 Eh
Sum of electronic and thermal Enthalpies -1529.236764 Eh
Sum of electronic and thermal Free Energies -1529.312651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5183 7.9485 5.2577 9.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1252 -122.2903 -143.9081 -29.1617 -4.5218 -11.8404

Report data Creative Commons License
This HTML file Creative Commons License