GENERAL INFO

Title: 000295780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N6
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: -755.109575678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 0.3372 -0.0264 0.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5877 -98.6132 -101.6663 -0.7045 -8.9578 -0.2841

JOB |

Energies

Energy Value Units
SCF Done: -755.109557138 Eh
Zero-point correction 0.246925 Eh
Thermal correction to Energy 0.261281 Eh
Thermal correction to Enthalpy 0.262225 Eh
Thermal correction to Gibbs Free Energy 0.202886 Eh
Sum of electronic and zero-point Energies -754.862632 Eh
Sum of electronic and thermal Energies -754.848276 Eh
Sum of electronic and thermal Enthalpies -754.847332 Eh
Sum of electronic and thermal Free Energies -754.906671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 0.0213 -0.3375 0.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4861 -101.7753 -98.3552 -8.8235 -0.2278 -0.3088

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