GENERAL INFO

Title: 000281713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O
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: -659.613262572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3231 0.1633 0.0379 0.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6745 -82.3874 -83.2700 -15.3580 -1.5222 1.7450

JOB |

Energies

Energy Value Units
SCF Done: -659.613256745 Eh
Zero-point correction 0.196329 Eh
Thermal correction to Energy 0.208092 Eh
Thermal correction to Enthalpy 0.209036 Eh
Thermal correction to Gibbs Free Energy 0.158541 Eh
Sum of electronic and zero-point Energies -659.416928 Eh
Sum of electronic and thermal Energies -659.405165 Eh
Sum of electronic and thermal Enthalpies -659.404220 Eh
Sum of electronic and thermal Free Energies -659.454716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2863 -0.2255 0.0041 0.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8541 -75.9955 -83.5232 15.5757 -0.3578 0.1355

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