GENERAL INFO

Title: 000290636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3
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: -588.040153517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4242 3.0259 0.0000 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7737 -76.9387 -85.0422 1.0544 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -588.040150241 Eh
Zero-point correction 0.176610 Eh
Thermal correction to Energy 0.186291 Eh
Thermal correction to Enthalpy 0.187236 Eh
Thermal correction to Gibbs Free Energy 0.141379 Eh
Sum of electronic and zero-point Energies -587.863540 Eh
Sum of electronic and thermal Energies -587.853859 Eh
Sum of electronic and thermal Enthalpies -587.852915 Eh
Sum of electronic and thermal Free Energies -587.898772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 -3.0346 0.0000 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6818 -77.1241 -85.0420 0.7193 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License