GENERAL INFO

Title: 000242634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.242020849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7339 1.3614 -0.3666 3.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5912 -82.2265 -77.2860 6.3701 -3.3015 2.4307

JOB |

Energies

Energy Value Units
SCF Done: -604.242012703 Eh
Zero-point correction 0.175274 Eh
Thermal correction to Energy 0.188007 Eh
Thermal correction to Enthalpy 0.188951 Eh
Thermal correction to Gibbs Free Energy 0.135199 Eh
Sum of electronic and zero-point Energies -604.066739 Eh
Sum of electronic and thermal Energies -604.054006 Eh
Sum of electronic and thermal Enthalpies -604.053062 Eh
Sum of electronic and thermal Free Energies -604.106814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4003 -2.0821 0.1783 3.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1654 -85.9601 -76.3556 4.2962 0.3980 0.0466

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