GENERAL INFO

Title: 000009452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6059
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: -514.304970490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3978 -0.4131 2.7887 4.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7555 -63.4998 -76.2925 4.2272 6.9280 2.7276

JOB |

Energies

Energy Value Units
SCF Done: -514.304950960 Eh
Zero-point correction 0.208530 Eh
Thermal correction to Energy 0.220438 Eh
Thermal correction to Enthalpy 0.221382 Eh
Thermal correction to Gibbs Free Energy 0.169773 Eh
Sum of electronic and zero-point Energies -514.096421 Eh
Sum of electronic and thermal Energies -514.084513 Eh
Sum of electronic and thermal Enthalpies -514.083569 Eh
Sum of electronic and thermal Free Energies -514.135178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5035 0.3587 -2.6627 4.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1509 -63.5795 -77.3678 -4.7491 -5.2169 1.5667

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