GENERAL INFO

Title: 000128545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -698.186884405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8042 -0.0004 -0.0006 3.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4080 -79.7484 -83.3366 -0.0087 -0.0038 -0.5525

JOB |

Energies

Energy Value Units
SCF Done: -698.186906488 Eh
Zero-point correction 0.143543 Eh
Thermal correction to Energy 0.155437 Eh
Thermal correction to Enthalpy 0.156381 Eh
Thermal correction to Gibbs Free Energy 0.104614 Eh
Sum of electronic and zero-point Energies -698.043364 Eh
Sum of electronic and thermal Energies -698.031470 Eh
Sum of electronic and thermal Enthalpies -698.030525 Eh
Sum of electronic and thermal Free Energies -698.082293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9518 -0.0004 0.0000 3.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1692 -79.6657 -83.4185 0.0010 -0.0032 0.0713

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