GENERAL INFO

Title: 000283037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180517
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: -624.088774380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6407 4.1606 -1.3111 5.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3715 -64.5075 -79.4647 7.7045 -5.3453 -1.2721

JOB |

Energies

Energy Value Units
SCF Done: -624.088767194 Eh
Zero-point correction 0.164388 Eh
Thermal correction to Energy 0.176636 Eh
Thermal correction to Enthalpy 0.177580 Eh
Thermal correction to Gibbs Free Energy 0.124812 Eh
Sum of electronic and zero-point Energies -623.924379 Eh
Sum of electronic and thermal Energies -623.912132 Eh
Sum of electronic and thermal Enthalpies -623.911187 Eh
Sum of electronic and thermal Free Energies -623.963956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4783 -4.2941 1.1925 5.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5310 -65.9293 -79.6139 -7.6428 4.8235 -0.3989

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