GENERAL INFO

Title: 000209325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3
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: -590.409891176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8297 1.9241 -0.3297 3.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6899 -74.6122 -89.4558 1.2296 -1.4878 0.1816

JOB |

Energies

Energy Value Units
SCF Done: -590.409886685 Eh
Zero-point correction 0.219285 Eh
Thermal correction to Energy 0.232726 Eh
Thermal correction to Enthalpy 0.233671 Eh
Thermal correction to Gibbs Free Energy 0.178646 Eh
Sum of electronic and zero-point Energies -590.190602 Eh
Sum of electronic and thermal Energies -590.177160 Eh
Sum of electronic and thermal Enthalpies -590.176216 Eh
Sum of electronic and thermal Free Energies -590.231241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8463 -1.8977 0.3397 3.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4366 -74.7525 -89.4494 -0.7644 1.4942 0.1414

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