GENERAL INFO

Title: 000025551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -605.664530876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6563 -1.5413 0.0012 5.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9744 -73.1201 -75.8412 4.7298 0.0051 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -605.664530875 Eh
Zero-point correction 0.134130 Eh
Thermal correction to Energy 0.143663 Eh
Thermal correction to Enthalpy 0.144607 Eh
Thermal correction to Gibbs Free Energy 0.098430 Eh
Sum of electronic and zero-point Energies -605.530401 Eh
Sum of electronic and thermal Energies -605.520868 Eh
Sum of electronic and thermal Enthalpies -605.519924 Eh
Sum of electronic and thermal Free Energies -605.566101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6588 -1.5324 0.0012 5.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1251 -73.1919 -75.8412 4.7485 0.0051 -0.0007

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