GENERAL INFO

Title: 000229401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141613
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: -720.854725854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3377 1.3202 -1.4183 4.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2411 -99.5555 -97.4158 -3.2810 5.1936 2.2752

JOB |

Energies

Energy Value Units
SCF Done: -720.854701196 Eh
Zero-point correction 0.243611 Eh
Thermal correction to Energy 0.256858 Eh
Thermal correction to Enthalpy 0.257802 Eh
Thermal correction to Gibbs Free Energy 0.203218 Eh
Sum of electronic and zero-point Energies -720.611091 Eh
Sum of electronic and thermal Energies -720.597844 Eh
Sum of electronic and thermal Enthalpies -720.596899 Eh
Sum of electronic and thermal Free Energies -720.651483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3396 1.0638 -1.6144 4.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6888 -98.7460 -98.1664 -2.2292 5.4654 2.4761

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