GENERAL INFO

Title: 000247543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5N3O2
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: -659.749411917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9942 8.6530 0.0026 9.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4736 -76.8877 -80.8937 11.8624 -0.0066 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -659.749406354 Eh
Zero-point correction 0.127898 Eh
Thermal correction to Energy 0.138632 Eh
Thermal correction to Enthalpy 0.139576 Eh
Thermal correction to Gibbs Free Energy 0.090503 Eh
Sum of electronic and zero-point Energies -659.621508 Eh
Sum of electronic and thermal Energies -659.610774 Eh
Sum of electronic and thermal Enthalpies -659.609830 Eh
Sum of electronic and thermal Free Energies -659.658904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4158 -8.4456 0.0026 9.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4437 -78.4419 -80.8939 13.3634 0.0065 0.0061

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