GENERAL INFO

Title: 000064988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 6 O 4 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: -1282.11312922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8877 4.6392 -3.0834 8.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8374 -95.2621 -129.0412 -16.7795 10.2652 9.9798

JOB |

Energies

Energy Value Units
SCF Done: -1282.11311243 Eh
Zero-point correction 0.236132 Eh
Thermal correction to Energy 0.254353 Eh
Thermal correction to Enthalpy 0.255297 Eh
Thermal correction to Gibbs Free Energy 0.189608 Eh
Sum of electronic and zero-point Energies -1281.876980 Eh
Sum of electronic and thermal Energies -1281.858760 Eh
Sum of electronic and thermal Enthalpies -1281.857815 Eh
Sum of electronic and thermal Free Energies -1281.923505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7821 3.3440 2.5926 8.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3596 -89.7243 -127.2293 9.3618 11.2700 -1.4377

Report data Creative Commons License
This HTML file Creative Commons License