GENERAL INFO

Title: 000088423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -514.264489435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2935 0.0672 0.0558 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2217 -66.7429 -75.0524 1.7281 -0.2202 -1.9708

JOB |

Energies

Energy Value Units
SCF Done: -514.264534230 Eh
Zero-point correction 0.205654 Eh
Thermal correction to Energy 0.218435 Eh
Thermal correction to Enthalpy 0.219379 Eh
Thermal correction to Gibbs Free Energy 0.164970 Eh
Sum of electronic and zero-point Energies -514.058880 Eh
Sum of electronic and thermal Energies -514.046099 Eh
Sum of electronic and thermal Enthalpies -514.045155 Eh
Sum of electronic and thermal Free Energies -514.099564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2851 0.2514 0.0105 3.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1998 -66.5275 -75.4940 -0.6469 0.0229 -0.0193

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