GENERAL INFO

Title: 000228028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3
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: -514.323636559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6625 2.3051 1.9343 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7276 -69.3712 -68.4072 5.6461 0.2341 -0.5061

JOB |

Energies

Energy Value Units
SCF Done: -514.323640256 Eh
Zero-point correction 0.208510 Eh
Thermal correction to Energy 0.220784 Eh
Thermal correction to Enthalpy 0.221728 Eh
Thermal correction to Gibbs Free Energy 0.169639 Eh
Sum of electronic and zero-point Energies -514.115130 Eh
Sum of electronic and thermal Energies -514.102856 Eh
Sum of electronic and thermal Enthalpies -514.101912 Eh
Sum of electronic and thermal Free Energies -514.154001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5708 -2.6613 -1.4452 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9277 -69.3944 -68.5116 -5.2420 0.9335 -0.1796

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