GENERAL INFO

Title: 000299632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3
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: -475.017249857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8539 -0.1201 -1.1211 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0701 -69.2294 -63.9330 0.9051 -3.6419 0.3330

JOB |

Energies

Energy Value Units
SCF Done: -475.017238352 Eh
Zero-point correction 0.178756 Eh
Thermal correction to Energy 0.189675 Eh
Thermal correction to Enthalpy 0.190619 Eh
Thermal correction to Gibbs Free Energy 0.141416 Eh
Sum of electronic and zero-point Energies -474.838482 Eh
Sum of electronic and thermal Energies -474.827564 Eh
Sum of electronic and thermal Enthalpies -474.826620 Eh
Sum of electronic and thermal Free Energies -474.875823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9103 0.9572 0.1713 3.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4220 -63.2557 -69.2757 4.6256 -0.4821 0.0859

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