GENERAL INFO

Title: 000290930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3
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: -590.363982790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7704 -1.6495 0.8807 7.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5498 -74.8186 -84.9086 -5.8617 -2.5493 -3.5665

JOB |

Energies

Energy Value Units
SCF Done: -590.363977572 Eh
Zero-point correction 0.216578 Eh
Thermal correction to Energy 0.229991 Eh
Thermal correction to Enthalpy 0.230935 Eh
Thermal correction to Gibbs Free Energy 0.176341 Eh
Sum of electronic and zero-point Energies -590.147400 Eh
Sum of electronic and thermal Energies -590.133987 Eh
Sum of electronic and thermal Enthalpies -590.133042 Eh
Sum of electronic and thermal Free Energies -590.187636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7697 1.8064 0.4944 7.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8552 -73.6054 -85.8838 -5.2876 4.2408 0.9088

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