GENERAL INFO

Title: 000163852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -700.182033192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0595 7.5831 0.0015 9.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3990 -85.8705 -79.1748 12.7511 0.0054 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -700.182026671 Eh
Zero-point correction 0.177029 Eh
Thermal correction to Energy 0.188390 Eh
Thermal correction to Enthalpy 0.189334 Eh
Thermal correction to Gibbs Free Energy 0.138098 Eh
Sum of electronic and zero-point Energies -700.004997 Eh
Sum of electronic and thermal Energies -699.993637 Eh
Sum of electronic and thermal Enthalpies -699.992693 Eh
Sum of electronic and thermal Free Energies -700.043928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2636 7.4428 0.0009 9.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7260 -85.4486 -79.1746 -12.3663 0.0001 -0.0032

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