GENERAL INFO

Title: 000006274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 2
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: -548.061923217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4648 -1.2758 1.4418 5.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6479 -59.1786 -66.1104 -0.7369 3.4331 -0.9069

JOB |

Energies

Energy Value Units
SCF Done: -548.061914923 Eh
Zero-point correction 0.156193 Eh
Thermal correction to Energy 0.166704 Eh
Thermal correction to Enthalpy 0.167649 Eh
Thermal correction to Gibbs Free Energy 0.119431 Eh
Sum of electronic and zero-point Energies -547.905722 Eh
Sum of electronic and thermal Energies -547.895211 Eh
Sum of electronic and thermal Enthalpies -547.894266 Eh
Sum of electronic and thermal Free Energies -547.942484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5469 -1.2896 -1.0689 5.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4835 -59.2218 -66.2323 0.7201 3.8839 -1.7335

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