GENERAL INFO

Title: 000119131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -625.155526899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 -2.6686 -0.7363 2.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5917 -64.7242 -85.1716 -2.2848 -5.0965 -2.7244

JOB |

Energies

Energy Value Units
SCF Done: -625.155527327 Eh
Zero-point correction 0.176228 Eh
Thermal correction to Energy 0.187519 Eh
Thermal correction to Enthalpy 0.188463 Eh
Thermal correction to Gibbs Free Energy 0.138716 Eh
Sum of electronic and zero-point Energies -624.979300 Eh
Sum of electronic and thermal Energies -624.968008 Eh
Sum of electronic and thermal Enthalpies -624.967064 Eh
Sum of electronic and thermal Free Energies -625.016811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6057 2.6652 -0.7523 2.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4945 -64.8173 -85.2115 -2.3843 5.1873 2.6070

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