GENERAL INFO

Title: 000118844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90219
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: -548.036298866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1205 -5.1961 0.0026 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5526 -64.4670 -66.5759 -5.7181 -0.0024 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -548.036295518 Eh
Zero-point correction 0.154389 Eh
Thermal correction to Energy 0.163861 Eh
Thermal correction to Enthalpy 0.164805 Eh
Thermal correction to Gibbs Free Energy 0.118801 Eh
Sum of electronic and zero-point Energies -547.881906 Eh
Sum of electronic and thermal Energies -547.872435 Eh
Sum of electronic and thermal Enthalpies -547.871490 Eh
Sum of electronic and thermal Free Energies -547.917495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0194 -5.2169 -0.0003 5.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9949 -64.2083 -66.5759 -5.5394 -0.0055 0.0036

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