GENERAL INFO

Title: 000063211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -798.175059571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6644 7.2839 -2.2357 8.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1200 -110.9310 -108.8642 8.2763 -4.7177 0.8256

JOB |

Energies

Energy Value Units
SCF Done: -798.174996567 Eh
Zero-point correction 0.277383 Eh
Thermal correction to Energy 0.292862 Eh
Thermal correction to Enthalpy 0.293806 Eh
Thermal correction to Gibbs Free Energy 0.233719 Eh
Sum of electronic and zero-point Energies -797.897614 Eh
Sum of electronic and thermal Energies -797.882135 Eh
Sum of electronic and thermal Enthalpies -797.881190 Eh
Sum of electronic and thermal Free Energies -797.941277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5950 -7.6522 -0.0423 8.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5206 -112.0860 -108.5179 10.8533 2.0488 0.7277

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