GENERAL INFO

Title: 000266548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O2
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: -867.336858265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5069 -1.9614 0.3176 3.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2830 -96.3676 -110.7322 5.1739 -0.8973 5.9438

JOB |

Energies

Energy Value Units
SCF Done: -867.336834652 Eh
Zero-point correction 0.253812 Eh
Thermal correction to Energy 0.269059 Eh
Thermal correction to Enthalpy 0.270003 Eh
Thermal correction to Gibbs Free Energy 0.211210 Eh
Sum of electronic and zero-point Energies -867.083022 Eh
Sum of electronic and thermal Energies -867.067775 Eh
Sum of electronic and thermal Enthalpies -867.066831 Eh
Sum of electronic and thermal Free Energies -867.125625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4214 2.0906 0.0388 3.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9849 -99.4141 -108.0748 -4.7135 -0.6183 8.0392

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