GENERAL INFO

Title: 000243776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147431
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: -680.835433298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 -4.7563 -0.0003 4.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1404 -68.8657 -81.1081 -3.7722 -0.0044 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -680.835418432 Eh
Zero-point correction 0.138861 Eh
Thermal correction to Energy 0.148609 Eh
Thermal correction to Enthalpy 0.149553 Eh
Thermal correction to Gibbs Free Energy 0.103319 Eh
Sum of electronic and zero-point Energies -680.696558 Eh
Sum of electronic and thermal Energies -680.686810 Eh
Sum of electronic and thermal Enthalpies -680.685866 Eh
Sum of electronic and thermal Free Energies -680.732100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1351 4.7630 -0.0012 4.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3500 -68.4844 -81.1082 -2.3738 0.0027 -0.0070

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