GENERAL INFO

Title: 000286768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N4O7P
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: -1476.66688050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1242 0.4146 -0.6276 0.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0861 -131.4680 -135.1558 -9.6168 16.2511 18.3881

JOB |

Energies

Energy Value Units
SCF Done: -1476.66688467 Eh
Zero-point correction 0.294898 Eh
Thermal correction to Energy 0.317878 Eh
Thermal correction to Enthalpy 0.318823 Eh
Thermal correction to Gibbs Free Energy 0.242022 Eh
Sum of electronic and zero-point Energies -1476.371986 Eh
Sum of electronic and thermal Energies -1476.349006 Eh
Sum of electronic and thermal Enthalpies -1476.348062 Eh
Sum of electronic and thermal Free Energies -1476.424862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 0.4087 0.6432 0.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3168 -127.7857 -134.6325 5.2083 18.2511 -14.8287

Report data Creative Commons License
This HTML file Creative Commons License