GENERAL INFO

Title: 000109808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 2
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: -948.332528829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1919 0.3021 -0.0122 0.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4271 -103.1444 -129.7147 -3.9214 -0.8606 -0.2944

JOB |

Energies

Energy Value Units
SCF Done: -948.332516152 Eh
Zero-point correction 0.270602 Eh
Thermal correction to Energy 0.287885 Eh
Thermal correction to Enthalpy 0.288830 Eh
Thermal correction to Gibbs Free Energy 0.227292 Eh
Sum of electronic and zero-point Energies -948.061914 Eh
Sum of electronic and thermal Energies -948.044631 Eh
Sum of electronic and thermal Enthalpies -948.043686 Eh
Sum of electronic and thermal Free Energies -948.105224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2142 -0.2868 0.0046 0.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1347 -102.4391 -129.7359 5.4438 0.0008 -0.0182

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