GENERAL INFO

Title: 000252926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.201026824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6064 -1.8432 -0.0907 2.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2508 -69.0735 -78.0389 29.3064 3.3895 -1.6458

JOB |

Energies

Energy Value Units
SCF Done: -624.201022270 Eh
Zero-point correction 0.166151 Eh
Thermal correction to Energy 0.178718 Eh
Thermal correction to Enthalpy 0.179662 Eh
Thermal correction to Gibbs Free Energy 0.125059 Eh
Sum of electronic and zero-point Energies -624.034871 Eh
Sum of electronic and thermal Energies -624.022304 Eh
Sum of electronic and thermal Enthalpies -624.021360 Eh
Sum of electronic and thermal Free Energies -624.075963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6563 1.7944 0.1509 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8463 -70.6421 -77.9895 -29.2568 -4.0380 -1.1535

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