GENERAL INFO

Title: 000138153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -697.116837885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3608 -0.2811 -0.4004 10.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0185 -60.2831 -75.5804 -6.1495 -1.0706 2.8202

JOB |

Energies

Energy Value Units
SCF Done: -697.116836200 Eh
Zero-point correction 0.134886 Eh
Thermal correction to Energy 0.147057 Eh
Thermal correction to Enthalpy 0.148001 Eh
Thermal correction to Gibbs Free Energy 0.095104 Eh
Sum of electronic and zero-point Energies -696.981950 Eh
Sum of electronic and thermal Energies -696.969779 Eh
Sum of electronic and thermal Enthalpies -696.968835 Eh
Sum of electronic and thermal Free Energies -697.021732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6350 0.1714 0.1746 10.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9612 -60.0992 -75.6604 6.2205 1.3696 2.6292

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