GENERAL INFO

Title: 000279452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O
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: -550.214789230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4537 -4.2194 0.0010 5.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6211 -66.9819 -73.8375 -9.5147 -0.0018 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -550.214792422 Eh
Zero-point correction 0.185861 Eh
Thermal correction to Energy 0.197324 Eh
Thermal correction to Enthalpy 0.198268 Eh
Thermal correction to Gibbs Free Energy 0.148064 Eh
Sum of electronic and zero-point Energies -550.028932 Eh
Sum of electronic and thermal Energies -550.017469 Eh
Sum of electronic and thermal Enthalpies -550.016524 Eh
Sum of electronic and thermal Free Energies -550.066729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5674 4.1236 -0.0010 5.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9147 -67.5504 -73.8371 8.5662 0.0017 -0.0086

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