GENERAL INFO

Title: 000035285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 5 O 3
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: -845.480981851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1067 9.1249 -0.6406 9.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8711 -88.0192 -97.5631 -32.5233 0.8933 0.1061

JOB |

Energies

Energy Value Units
SCF Done: -845.480979436 Eh
Zero-point correction 0.164095 Eh
Thermal correction to Energy 0.178350 Eh
Thermal correction to Enthalpy 0.179294 Eh
Thermal correction to Gibbs Free Energy 0.121240 Eh
Sum of electronic and zero-point Energies -845.316885 Eh
Sum of electronic and thermal Energies -845.302629 Eh
Sum of electronic and thermal Enthalpies -845.301685 Eh
Sum of electronic and thermal Free Energies -845.359740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2768 9.0651 1.0454 9.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6435 -89.8415 -97.7320 33.3742 3.0701 -0.6746

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