GENERAL INFO

Title: 000260583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O
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: -720.802117915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8479 -4.3798 -0.5118 4.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9811 -81.8094 -98.7697 10.1831 0.0447 0.2492

JOB |

Energies

Energy Value Units
SCF Done: -720.802107922 Eh
Zero-point correction 0.238400 Eh
Thermal correction to Energy 0.254961 Eh
Thermal correction to Enthalpy 0.255906 Eh
Thermal correction to Gibbs Free Energy 0.192258 Eh
Sum of electronic and zero-point Energies -720.563708 Eh
Sum of electronic and thermal Energies -720.547146 Eh
Sum of electronic and thermal Enthalpies -720.546202 Eh
Sum of electronic and thermal Free Energies -720.609850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8797 4.3979 -0.2185 4.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2255 -82.5286 -98.6921 9.0091 0.1261 0.2378

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