GENERAL INFO

Title: 000153574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 5 O 1
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: -655.869989070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 -4.7865 -0.1353 4.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2263 -81.8551 -80.8897 11.7843 0.3320 -0.3963

JOB |

Energies

Energy Value Units
SCF Done: -655.869980220 Eh
Zero-point correction 0.126415 Eh
Thermal correction to Energy 0.136984 Eh
Thermal correction to Enthalpy 0.137929 Eh
Thermal correction to Gibbs Free Energy 0.089606 Eh
Sum of electronic and zero-point Energies -655.743565 Eh
Sum of electronic and thermal Energies -655.732996 Eh
Sum of electronic and thermal Enthalpies -655.732052 Eh
Sum of electronic and thermal Free Energies -655.780374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 -4.8229 -0.0064 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3293 -85.5001 -80.8716 -11.7059 -0.0789 0.0707

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