GENERAL INFO

Title: 000287209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3
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: -680.797354333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3838 2.6913 -0.0014 6.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8490 -89.3442 -78.2212 5.1677 0.0220 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -680.797345688 Eh
Zero-point correction 0.136643 Eh
Thermal correction to Energy 0.147630 Eh
Thermal correction to Enthalpy 0.148574 Eh
Thermal correction to Gibbs Free Energy 0.098428 Eh
Sum of electronic and zero-point Energies -680.660703 Eh
Sum of electronic and thermal Energies -680.649715 Eh
Sum of electronic and thermal Enthalpies -680.648771 Eh
Sum of electronic and thermal Free Energies -680.698918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3432 -2.7710 0.0014 6.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3160 -89.3058 -78.2210 -4.7860 -0.0213 0.0040

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