GENERAL INFO

Title: 000280149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174878
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: -624.098611084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5257 2.4938 -0.3546 2.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9779 -85.5929 -72.7736 6.5955 -1.4091 5.0009

JOB |

Energies

Energy Value Units
SCF Done: -624.098625034 Eh
Zero-point correction 0.164095 Eh
Thermal correction to Energy 0.176260 Eh
Thermal correction to Enthalpy 0.177204 Eh
Thermal correction to Gibbs Free Energy 0.124140 Eh
Sum of electronic and zero-point Energies -623.934530 Eh
Sum of electronic and thermal Energies -623.922365 Eh
Sum of electronic and thermal Enthalpies -623.921421 Eh
Sum of electronic and thermal Free Energies -623.974485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5090 -2.4881 0.4519 2.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1797 -85.3851 -73.1403 -6.6864 1.6220 5.4885

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