GENERAL INFO

Title: 000268213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O
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: -471.664630204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4339 -5.8344 0.0002 5.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1088 -53.6334 -62.6037 -14.8772 0.0037 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -471.664630295 Eh
Zero-point correction 0.127207 Eh
Thermal correction to Energy 0.136513 Eh
Thermal correction to Enthalpy 0.137457 Eh
Thermal correction to Gibbs Free Energy 0.091870 Eh
Sum of electronic and zero-point Energies -471.537423 Eh
Sum of electronic and thermal Energies -471.528118 Eh
Sum of electronic and thermal Enthalpies -471.527174 Eh
Sum of electronic and thermal Free Energies -471.572761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4450 5.8336 0.0002 5.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1488 -54.5366 -62.6037 -14.1993 -0.0037 0.0011

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