GENERAL INFO

Title: 000083999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1377.08226589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2264 -2.8586 -3.6181 11.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9845 -108.3670 -130.9562 2.6826 17.3677 11.1689

JOB |

Energies

Energy Value Units
SCF Done: -1377.08228168 Eh
Zero-point correction 0.227147 Eh
Thermal correction to Energy 0.246302 Eh
Thermal correction to Enthalpy 0.247247 Eh
Thermal correction to Gibbs Free Energy 0.179206 Eh
Sum of electronic and zero-point Energies -1376.855134 Eh
Sum of electronic and thermal Energies -1376.835979 Eh
Sum of electronic and thermal Enthalpies -1376.835035 Eh
Sum of electronic and thermal Free Energies -1376.903075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6017 5.7024 1.0635 11.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3897 -108.9280 -129.9674 -17.0087 -16.3855 2.1343

Report data Creative Commons License
This HTML file Creative Commons License