GENERAL INFO

Title: 000094459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -514.299516847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4306 -1.8261 0.5080 2.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8590 -67.0336 -75.1971 -0.6091 -3.1678 1.4607

JOB |

Energies

Energy Value Units
SCF Done: -514.299574807 Eh
Zero-point correction 0.211728 Eh
Thermal correction to Energy 0.222001 Eh
Thermal correction to Enthalpy 0.222945 Eh
Thermal correction to Gibbs Free Energy 0.175078 Eh
Sum of electronic and zero-point Energies -514.087847 Eh
Sum of electronic and thermal Energies -514.077574 Eh
Sum of electronic and thermal Enthalpies -514.076630 Eh
Sum of electronic and thermal Free Energies -514.124497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4167 1.7309 -0.7983 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4100 -66.8184 -75.3770 1.3308 3.1577 0.3392

Report data Creative Commons License
This HTML file Creative Commons License