GENERAL INFO

Title: 000049656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -515.469102612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8458 -0.1931 1.7294 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9200 -67.6496 -75.3744 4.3825 -6.4643 1.5576

JOB |

Energies

Energy Value Units
SCF Done: -515.469101910 Eh
Zero-point correction 0.230678 Eh
Thermal correction to Energy 0.243651 Eh
Thermal correction to Enthalpy 0.244595 Eh
Thermal correction to Gibbs Free Energy 0.190513 Eh
Sum of electronic and zero-point Energies -515.238424 Eh
Sum of electronic and thermal Energies -515.225451 Eh
Sum of electronic and thermal Enthalpies -515.224507 Eh
Sum of electronic and thermal Free Energies -515.278589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8597 -0.1764 -1.7079 3.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1217 -67.5874 -75.5800 -4.2794 -6.0025 -1.4625

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