GENERAL INFO

Title: 000147085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 5 O 8 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: -1565.34026668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7223 0.4800 3.2881 7.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9708 -131.4431 -146.4228 22.7012 -21.1986 2.3198

JOB |

Energies

Energy Value Units
SCF Done: -1565.34007484 Eh
Zero-point correction 0.236742 Eh
Thermal correction to Energy 0.259071 Eh
Thermal correction to Enthalpy 0.260015 Eh
Thermal correction to Gibbs Free Energy 0.184937 Eh
Sum of electronic and zero-point Energies -1565.103333 Eh
Sum of electronic and thermal Energies -1565.081004 Eh
Sum of electronic and thermal Enthalpies -1565.080060 Eh
Sum of electronic and thermal Free Energies -1565.155138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5258 0.4570 -3.6645 7.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3069 -125.9746 -144.7251 -16.9631 17.4859 -1.4341

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