GENERAL INFO

Title: 000262101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O
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: -548.990429774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8980 0.5789 -0.0147 6.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2873 -65.6591 -69.1574 -2.2916 0.0460 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -548.990429746 Eh
Zero-point correction 0.158603 Eh
Thermal correction to Energy 0.170008 Eh
Thermal correction to Enthalpy 0.170952 Eh
Thermal correction to Gibbs Free Energy 0.120493 Eh
Sum of electronic and zero-point Energies -548.831826 Eh
Sum of electronic and thermal Energies -548.820422 Eh
Sum of electronic and thermal Enthalpies -548.819478 Eh
Sum of electronic and thermal Free Energies -548.869937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8975 -0.5850 0.0012 6.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2245 -65.6495 -69.1573 2.2702 0.0001 -0.0016

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