GENERAL INFO

Title: 000227485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O
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: -659.556912267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8357 -7.8581 -0.2851 9.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1228 -94.4665 -83.4450 0.1528 -2.1896 -0.6039

JOB |

Energies

Energy Value Units
SCF Done: -659.556911421 Eh
Zero-point correction 0.194335 Eh
Thermal correction to Energy 0.208043 Eh
Thermal correction to Enthalpy 0.208987 Eh
Thermal correction to Gibbs Free Energy 0.154195 Eh
Sum of electronic and zero-point Energies -659.362576 Eh
Sum of electronic and thermal Energies -659.348869 Eh
Sum of electronic and thermal Enthalpies -659.347925 Eh
Sum of electronic and thermal Free Energies -659.402716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6520 -7.9925 -0.2485 9.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5571 -95.6845 -83.5362 -0.8537 -1.4687 -0.5292

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