GENERAL INFO

Title: 000178241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -622.440913447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7186 -3.0351 0.9823 10.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7285 -89.8098 -80.0023 -0.5186 -3.4981 -2.5182

JOB |

Energies

Energy Value Units
SCF Done: -622.440917936 Eh
Zero-point correction 0.131677 Eh
Thermal correction to Energy 0.141765 Eh
Thermal correction to Enthalpy 0.142709 Eh
Thermal correction to Gibbs Free Energy 0.095397 Eh
Sum of electronic and zero-point Energies -622.309241 Eh
Sum of electronic and thermal Energies -622.299153 Eh
Sum of electronic and thermal Enthalpies -622.298209 Eh
Sum of electronic and thermal Free Energies -622.345521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5811 -3.2316 1.5260 10.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6847 -90.4926 -79.3510 0.2181 -2.5824 0.0085

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