GENERAL INFO

Title: 000038684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 1
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: -626.340651729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4916 -0.8167 0.0013 0.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9939 -79.9409 -85.2935 -15.4628 0.0036 -0.0375

JOB |

Energies

Energy Value Units
SCF Done: -626.340645958 Eh
Zero-point correction 0.197098 Eh
Thermal correction to Energy 0.209198 Eh
Thermal correction to Enthalpy 0.210142 Eh
Thermal correction to Gibbs Free Energy 0.158621 Eh
Sum of electronic and zero-point Energies -626.143548 Eh
Sum of electronic and thermal Energies -626.131448 Eh
Sum of electronic and thermal Enthalpies -626.130504 Eh
Sum of electronic and thermal Free Energies -626.182025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4977 0.8131 -0.0002 0.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8716 -80.1922 -85.2936 15.3607 0.0168 -0.0304

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