GENERAL INFO

Title: 000255975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155967
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: -663.436315487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 -2.9531 0.6910 3.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9515 -81.0105 -80.0155 -1.6250 -8.9891 -3.0194

JOB |

Energies

Energy Value Units
SCF Done: -663.436292135 Eh
Zero-point correction 0.194748 Eh
Thermal correction to Energy 0.208369 Eh
Thermal correction to Enthalpy 0.209313 Eh
Thermal correction to Gibbs Free Energy 0.151809 Eh
Sum of electronic and zero-point Energies -663.241544 Eh
Sum of electronic and thermal Energies -663.227924 Eh
Sum of electronic and thermal Enthalpies -663.226979 Eh
Sum of electronic and thermal Free Energies -663.284483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -2.9948 0.4791 3.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0201 -80.6172 -80.3702 -1.1413 -8.8159 -3.0921

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