GENERAL INFO

Title: 000261877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O
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: -626.289024711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2729 -1.0463 -0.7754 1.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3768 -85.6745 -87.6016 1.6867 2.7433 -8.3951

JOB |

Energies

Energy Value Units
SCF Done: -626.289044636 Eh
Zero-point correction 0.195496 Eh
Thermal correction to Energy 0.209191 Eh
Thermal correction to Enthalpy 0.210135 Eh
Thermal correction to Gibbs Free Energy 0.153087 Eh
Sum of electronic and zero-point Energies -626.093549 Eh
Sum of electronic and thermal Energies -626.079854 Eh
Sum of electronic and thermal Enthalpies -626.078910 Eh
Sum of electronic and thermal Free Energies -626.135957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 -1.2962 0.2228 1.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3654 -93.6255 -80.2199 -1.6289 2.0573 5.6808

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