GENERAL INFO

Title: 000160779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 1
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: -528.197686038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6245 2.3040 -0.0981 4.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8544 -60.8577 -65.2928 -2.2933 0.2293 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -528.197643446 Eh
Zero-point correction 0.165645 Eh
Thermal correction to Energy 0.176632 Eh
Thermal correction to Enthalpy 0.177576 Eh
Thermal correction to Gibbs Free Energy 0.128241 Eh
Sum of electronic and zero-point Energies -528.031999 Eh
Sum of electronic and thermal Energies -528.021012 Eh
Sum of electronic and thermal Enthalpies -528.020068 Eh
Sum of electronic and thermal Free Energies -528.069403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3352 -2.7067 0.0942 4.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9507 -61.3777 -65.2897 1.9199 -0.2354 -0.0169

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