GENERAL INFO

Title: 000269501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -570.051023430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2678 -3.4325 1.1969 4.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9072 -60.9875 -75.0371 -2.4483 3.5803 -1.2276

JOB |

Energies

Energy Value Units
SCF Done: -570.051032632 Eh
Zero-point correction 0.171564 Eh
Thermal correction to Energy 0.183232 Eh
Thermal correction to Enthalpy 0.184176 Eh
Thermal correction to Gibbs Free Energy 0.133744 Eh
Sum of electronic and zero-point Energies -569.879469 Eh
Sum of electronic and thermal Energies -569.867801 Eh
Sum of electronic and thermal Enthalpies -569.866857 Eh
Sum of electronic and thermal Free Energies -569.917288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2298 3.5101 -1.0317 4.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3573 -61.8005 -74.6644 2.5427 -3.1459 -1.0782

Report data Creative Commons License
This HTML file Creative Commons License