GENERAL INFO

Title: 000149967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 1
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: -795.811575311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5659 -3.0748 0.0075 3.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0100 -107.9762 -107.8016 -22.9591 0.0269 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -795.811576428 Eh
Zero-point correction 0.230220 Eh
Thermal correction to Energy 0.244622 Eh
Thermal correction to Enthalpy 0.245567 Eh
Thermal correction to Gibbs Free Energy 0.188611 Eh
Sum of electronic and zero-point Energies -795.581357 Eh
Sum of electronic and thermal Energies -795.566954 Eh
Sum of electronic and thermal Enthalpies -795.566010 Eh
Sum of electronic and thermal Free Energies -795.622966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5264 3.0818 0.0075 3.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2744 -108.6268 -107.8016 -22.1131 -0.0254 -0.0068

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