GENERAL INFO

Title: 000296865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -625.142339656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3770 5.5240 0.5425 9.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1523 -78.6443 -82.4007 -17.0927 -4.6400 -4.6915

JOB |

Energies

Energy Value Units
SCF Done: -625.142356620 Eh
Zero-point correction 0.175432 Eh
Thermal correction to Energy 0.186644 Eh
Thermal correction to Enthalpy 0.187588 Eh
Thermal correction to Gibbs Free Energy 0.137181 Eh
Sum of electronic and zero-point Energies -624.966925 Eh
Sum of electronic and thermal Energies -624.955713 Eh
Sum of electronic and thermal Enthalpies -624.954769 Eh
Sum of electronic and thermal Free Energies -625.005176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2424 -5.6524 0.9094 9.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1654 -78.8416 -83.0377 -17.0243 5.6898 4.8584

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