GENERAL INFO

Title: 000283931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O
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: -601.849189735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3563 1.6113 0.1615 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8358 -82.9410 -76.3162 -0.7189 -2.5190 -1.3628

JOB |

Energies

Energy Value Units
SCF Done: -601.849187875 Eh
Zero-point correction 0.134029 Eh
Thermal correction to Energy 0.143980 Eh
Thermal correction to Enthalpy 0.144924 Eh
Thermal correction to Gibbs Free Energy 0.096468 Eh
Sum of electronic and zero-point Energies -601.715159 Eh
Sum of electronic and thermal Energies -601.705208 Eh
Sum of electronic and thermal Enthalpies -601.704264 Eh
Sum of electronic and thermal Free Energies -601.752720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3499 -1.6197 0.0627 1.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6570 -83.4021 -76.2591 0.8711 0.1740 -0.1617

Report data Creative Commons License
This HTML file Creative Commons License