GENERAL INFO

Title: 000242201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146217
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: -471.717325840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7776 -0.9148 0.1349 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5666 -52.2463 -59.2226 -12.5446 1.5892 -0.6843

JOB |

Energies

Energy Value Units
SCF Done: -471.717354043 Eh
Zero-point correction 0.127204 Eh
Thermal correction to Energy 0.135826 Eh
Thermal correction to Enthalpy 0.136770 Eh
Thermal correction to Gibbs Free Energy 0.093617 Eh
Sum of electronic and zero-point Energies -471.590150 Eh
Sum of electronic and thermal Energies -471.581528 Eh
Sum of electronic and thermal Enthalpies -471.580584 Eh
Sum of electronic and thermal Free Energies -471.623737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7998 2.6993 0.0340 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2510 -44.1828 -59.2861 -2.6622 -0.1350 -0.0832

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