GENERAL INFO

Title: 000029493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -476.255327083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6923 0.8023 -1.1194 1.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4918 -60.8273 -71.6763 5.4626 -4.2537 0.2678

JOB |

Energies

Energy Value Units
SCF Done: -476.255326903 Eh
Zero-point correction 0.202784 Eh
Thermal correction to Energy 0.214967 Eh
Thermal correction to Enthalpy 0.215911 Eh
Thermal correction to Gibbs Free Energy 0.164729 Eh
Sum of electronic and zero-point Energies -476.052543 Eh
Sum of electronic and thermal Energies -476.040360 Eh
Sum of electronic and thermal Enthalpies -476.039416 Eh
Sum of electronic and thermal Free Energies -476.090598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7103 0.8135 1.0999 1.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5314 -60.8688 -71.7929 -5.3077 -3.6253 -0.4936

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