GENERAL INFO

Title: 000260817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N6O2
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: -790.081335083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 -5.0916 2.7830 5.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0549 -98.2568 -92.4118 -27.1891 1.8911 -0.3824

JOB |

Energies

Energy Value Units
SCF Done: -790.081351789 Eh
Zero-point correction 0.219126 Eh
Thermal correction to Energy 0.234056 Eh
Thermal correction to Enthalpy 0.235001 Eh
Thermal correction to Gibbs Free Energy 0.177201 Eh
Sum of electronic and zero-point Energies -789.862226 Eh
Sum of electronic and thermal Energies -789.847295 Eh
Sum of electronic and thermal Enthalpies -789.846351 Eh
Sum of electronic and thermal Free Energies -789.904150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0906 5.1299 -2.6228 5.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6971 -100.8556 -92.6543 25.3630 -0.8289 -0.0850

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