GENERAL INFO

Title: 000258955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2
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: -586.072061567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6359 -0.6881 2.0427 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1318 -69.5600 -78.1981 9.3544 -8.4091 -3.1949

JOB |

Energies

Energy Value Units
SCF Done: -586.072059702 Eh
Zero-point correction 0.159790 Eh
Thermal correction to Energy 0.170967 Eh
Thermal correction to Enthalpy 0.171911 Eh
Thermal correction to Gibbs Free Energy 0.121310 Eh
Sum of electronic and zero-point Energies -585.912270 Eh
Sum of electronic and thermal Energies -585.901093 Eh
Sum of electronic and thermal Enthalpies -585.900149 Eh
Sum of electronic and thermal Free Energies -585.950750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4943 2.2560 0.0134 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1096 -74.4695 -73.2200 -13.1128 -2.5996 1.5949

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