GENERAL INFO

Title: 000260066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2
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: -663.428052768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2594 0.7032 0.3426 2.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8989 -88.1657 -84.7274 11.4837 1.1412 -1.9857

JOB |

Energies

Energy Value Units
SCF Done: -663.428040623 Eh
Zero-point correction 0.194753 Eh
Thermal correction to Energy 0.208114 Eh
Thermal correction to Enthalpy 0.209059 Eh
Thermal correction to Gibbs Free Energy 0.153110 Eh
Sum of electronic and zero-point Energies -663.233288 Eh
Sum of electronic and thermal Energies -663.219926 Eh
Sum of electronic and thermal Enthalpies -663.218982 Eh
Sum of electronic and thermal Free Energies -663.274930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2621 0.7648 0.1258 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9711 -88.8992 -84.0654 11.3064 -0.9750 -0.7522

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