GENERAL INFO

Title: 000256706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3
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: -476.286842051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1260 -3.3492 -0.0761 3.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0838 -55.8478 -68.6485 -4.3532 0.5702 1.2073

JOB |

Energies

Energy Value Units
SCF Done: -476.286824708 Eh
Zero-point correction 0.201790 Eh
Thermal correction to Energy 0.212878 Eh
Thermal correction to Enthalpy 0.213822 Eh
Thermal correction to Gibbs Free Energy 0.164311 Eh
Sum of electronic and zero-point Energies -476.085035 Eh
Sum of electronic and thermal Energies -476.073947 Eh
Sum of electronic and thermal Enthalpies -476.073003 Eh
Sum of electronic and thermal Free Energies -476.122513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3577 -3.3239 -0.2447 3.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3863 -56.6235 -68.7822 4.9870 0.9423 -0.0831

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