GENERAL INFO

Title: 000206694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3
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: -551.152951548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1292 2.6867 1.1737 2.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8100 -76.0029 -71.7185 2.0558 7.5340 -2.8362

JOB |

Energies

Energy Value Units
SCF Done: -551.152950185 Eh
Zero-point correction 0.192476 Eh
Thermal correction to Energy 0.204238 Eh
Thermal correction to Enthalpy 0.205182 Eh
Thermal correction to Gibbs Free Energy 0.152636 Eh
Sum of electronic and zero-point Energies -550.960475 Eh
Sum of electronic and thermal Energies -550.948712 Eh
Sum of electronic and thermal Enthalpies -550.947768 Eh
Sum of electronic and thermal Free Energies -551.000314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 1.9494 -2.1923 2.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5657 -73.9184 -74.1040 7.7994 -0.4721 2.7303

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