GENERAL INFO

Title: 000296466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189733
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: -570.033755271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8868 1.3200 -1.5857 6.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7120 -86.8244 -65.7366 11.2658 4.4931 -2.1387

JOB |

Energies

Energy Value Units
SCF Done: -570.033748132 Eh
Zero-point correction 0.168727 Eh
Thermal correction to Energy 0.182079 Eh
Thermal correction to Enthalpy 0.183023 Eh
Thermal correction to Gibbs Free Energy 0.126912 Eh
Sum of electronic and zero-point Energies -569.865021 Eh
Sum of electronic and thermal Energies -569.851670 Eh
Sum of electronic and thermal Enthalpies -569.850725 Eh
Sum of electronic and thermal Free Energies -569.906836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9988 -0.7852 1.5190 6.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3012 -88.1013 -65.6796 -10.2932 -2.2818 2.5855

Report data Creative Commons License
This HTML file Creative Commons License