GENERAL INFO

Title: 000254303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O
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: -625.084364432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9224 3.2126 -1.8560 7.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2339 -75.4621 -84.2073 1.9802 -7.7723 -1.4496

JOB |

Energies

Energy Value Units
SCF Done: -625.084378220 Eh
Zero-point correction 0.172892 Eh
Thermal correction to Energy 0.185315 Eh
Thermal correction to Enthalpy 0.186260 Eh
Thermal correction to Gibbs Free Energy 0.132776 Eh
Sum of electronic and zero-point Energies -624.911487 Eh
Sum of electronic and thermal Energies -624.899063 Eh
Sum of electronic and thermal Enthalpies -624.898119 Eh
Sum of electronic and thermal Free Energies -624.951602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8234 3.7695 0.9578 7.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5166 -75.0636 -83.5619 -3.5843 -6.3966 -1.0312

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