GENERAL INFO

Title: 000276221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.116650680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3136 -6.3075 -0.0029 6.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2816 -77.2646 -77.8432 -0.5434 0.0359 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -624.116649400 Eh
Zero-point correction 0.164505 Eh
Thermal correction to Energy 0.177190 Eh
Thermal correction to Enthalpy 0.178134 Eh
Thermal correction to Gibbs Free Energy 0.123201 Eh
Sum of electronic and zero-point Energies -623.952144 Eh
Sum of electronic and thermal Energies -623.939459 Eh
Sum of electronic and thermal Enthalpies -623.938515 Eh
Sum of electronic and thermal Free Energies -623.993449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2801 -6.3144 0.0007 6.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8043 -77.2880 -77.8432 0.5788 0.0044 0.0015

Report data Creative Commons License
This HTML file Creative Commons License