GENERAL INFO

Title: 000223699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131604
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: -659.568267145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7941 -7.4871 -0.1816 9.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1802 -93.8204 -83.6520 -0.0822 -1.1073 -0.6748

JOB |

Energies

Energy Value Units
SCF Done: -659.568270514 Eh
Zero-point correction 0.195173 Eh
Thermal correction to Energy 0.208698 Eh
Thermal correction to Enthalpy 0.209643 Eh
Thermal correction to Gibbs Free Energy 0.154520 Eh
Sum of electronic and zero-point Energies -659.373097 Eh
Sum of electronic and thermal Energies -659.359572 Eh
Sum of electronic and thermal Enthalpies -659.358628 Eh
Sum of electronic and thermal Free Energies -659.413751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6677 -7.5812 -0.2534 9.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4754 -94.6685 -83.6350 -1.0885 -1.4803 -0.6194

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