GENERAL INFO

Title: 000293726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190305
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: -624.170495289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 -2.6822 -0.8941 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8924 -93.0851 -75.1776 9.9892 4.2646 -3.1533

JOB |

Energies

Energy Value Units
SCF Done: -624.170482186 Eh
Zero-point correction 0.167012 Eh
Thermal correction to Energy 0.178383 Eh
Thermal correction to Enthalpy 0.179328 Eh
Thermal correction to Gibbs Free Energy 0.128528 Eh
Sum of electronic and zero-point Energies -624.003470 Eh
Sum of electronic and thermal Energies -623.992099 Eh
Sum of electronic and thermal Enthalpies -623.991155 Eh
Sum of electronic and thermal Free Energies -624.041954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0801 -2.8186 0.2552 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4653 -92.8123 -74.6827 -12.0515 2.0563 -1.3121

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