GENERAL INFO

Title: 000228963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141944
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: -755.051265129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2379 -0.4343 0.1740 3.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0018 -99.1505 -97.8126 5.7043 -0.3469 -0.5654

JOB |

Energies

Energy Value Units
SCF Done: -755.051274897 Eh
Zero-point correction 0.249808 Eh
Thermal correction to Energy 0.264504 Eh
Thermal correction to Enthalpy 0.265448 Eh
Thermal correction to Gibbs Free Energy 0.207181 Eh
Sum of electronic and zero-point Energies -754.801467 Eh
Sum of electronic and thermal Energies -754.786771 Eh
Sum of electronic and thermal Enthalpies -754.785827 Eh
Sum of electronic and thermal Free Energies -754.844094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2275 0.4934 -0.2093 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1640 -99.0102 -97.7461 -5.6490 0.6738 -0.4082

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