GENERAL INFO

Title: 000080719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 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: -701.262165264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9189 -1.8235 -0.0008 11.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4999 -81.1124 -97.7552 -18.4653 -0.0068 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -701.262166381 Eh
Zero-point correction 0.187679 Eh
Thermal correction to Energy 0.199762 Eh
Thermal correction to Enthalpy 0.200706 Eh
Thermal correction to Gibbs Free Energy 0.149856 Eh
Sum of electronic and zero-point Energies -701.074487 Eh
Sum of electronic and thermal Energies -701.062404 Eh
Sum of electronic and thermal Enthalpies -701.061460 Eh
Sum of electronic and thermal Free Energies -701.112310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9306 -1.7517 0.0008 11.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3315 -81.4943 -97.7552 18.0203 -0.0064 -0.0035

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