GENERAL INFO

Title: 000228022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3
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: -475.084335667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3881 -2.1472 -2.4286 4.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2486 -62.2058 -66.0984 -3.7870 -3.0524 3.5194

JOB |

Energies

Energy Value Units
SCF Done: -475.084327271 Eh
Zero-point correction 0.180157 Eh
Thermal correction to Energy 0.191445 Eh
Thermal correction to Enthalpy 0.192389 Eh
Thermal correction to Gibbs Free Energy 0.141572 Eh
Sum of electronic and zero-point Energies -474.904170 Eh
Sum of electronic and thermal Energies -474.892882 Eh
Sum of electronic and thermal Enthalpies -474.891938 Eh
Sum of electronic and thermal Free Energies -474.942756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5357 -2.5519 1.8081 4.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1873 -61.3137 -67.8439 3.3931 -1.6780 -1.7882

Report data Creative Commons License
This HTML file Creative Commons License