GENERAL INFO

Title: 000244830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O
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: -585.833821713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2998 0.3774 -0.0021 4.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1966 -68.1260 -77.5780 -1.2712 -0.0151 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -585.833821184 Eh
Zero-point correction 0.145509 Eh
Thermal correction to Energy 0.155676 Eh
Thermal correction to Enthalpy 0.156620 Eh
Thermal correction to Gibbs Free Energy 0.108630 Eh
Sum of electronic and zero-point Energies -585.688313 Eh
Sum of electronic and thermal Energies -585.678145 Eh
Sum of electronic and thermal Enthalpies -585.677201 Eh
Sum of electronic and thermal Free Energies -585.725191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2992 -0.3844 -0.0021 4.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8597 -68.1280 -77.5780 -1.2296 0.0149 0.0009

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