GENERAL INFO

Title: 000150724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99766
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: -590.440182399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0047 -2.9095 0.4968 4.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2538 -75.4353 -86.8193 -8.0089 0.1825 -1.3916

JOB |

Energies

Energy Value Units
SCF Done: -590.440186709 Eh
Zero-point correction 0.220968 Eh
Thermal correction to Energy 0.233806 Eh
Thermal correction to Enthalpy 0.234750 Eh
Thermal correction to Gibbs Free Energy 0.182624 Eh
Sum of electronic and zero-point Energies -590.219219 Eh
Sum of electronic and thermal Energies -590.206381 Eh
Sum of electronic and thermal Enthalpies -590.205437 Eh
Sum of electronic and thermal Free Energies -590.257563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9445 -2.9858 -0.3946 4.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7951 -76.0713 -86.9002 8.5342 -0.0408 0.9720

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