GENERAL INFO

Title: 000232485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3
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: -514.269037772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2618 3.9575 -1.6867 6.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7689 -72.8740 -75.7106 6.3107 -0.9754 0.1963

JOB |

Energies

Energy Value Units
SCF Done: -514.269022543 Eh
Zero-point correction 0.206074 Eh
Thermal correction to Energy 0.218656 Eh
Thermal correction to Enthalpy 0.219600 Eh
Thermal correction to Gibbs Free Energy 0.166661 Eh
Sum of electronic and zero-point Energies -514.062948 Eh
Sum of electronic and thermal Energies -514.050367 Eh
Sum of electronic and thermal Enthalpies -514.049423 Eh
Sum of electronic and thermal Free Energies -514.102362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1759 4.3793 0.2247 6.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8704 -73.5777 -75.3446 -6.6900 0.3519 -0.2054

Report data Creative Commons License
This HTML file Creative Commons License