GENERAL INFO

Title: 000297968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N6O7P
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: -1545.50119114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8144 7.1502 2.2296 8.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5162 -130.3732 -138.9966 -30.3551 12.9643 -10.5252

JOB |

Energies

Energy Value Units
SCF Done: -1545.50121658 Eh
Zero-point correction 0.252727 Eh
Thermal correction to Energy 0.275184 Eh
Thermal correction to Enthalpy 0.276128 Eh
Thermal correction to Gibbs Free Energy 0.200341 Eh
Sum of electronic and zero-point Energies -1545.248490 Eh
Sum of electronic and thermal Energies -1545.226033 Eh
Sum of electronic and thermal Enthalpies -1545.225089 Eh
Sum of electronic and thermal Free Energies -1545.300876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3711 6.5745 2.6838 8.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6480 -125.7374 -144.5456 -34.0822 11.3615 -4.7161

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