GENERAL INFO

Title: 000299367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2
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: -739.533026258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3727 0.8167 -0.0001 0.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8773 -94.9803 -88.5228 -12.0388 0.0047 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -739.533026340 Eh
Zero-point correction 0.206591 Eh
Thermal correction to Energy 0.220485 Eh
Thermal correction to Enthalpy 0.221429 Eh
Thermal correction to Gibbs Free Energy 0.165110 Eh
Sum of electronic and zero-point Energies -739.326435 Eh
Sum of electronic and thermal Energies -739.312542 Eh
Sum of electronic and thermal Enthalpies -739.311598 Eh
Sum of electronic and thermal Free Energies -739.367917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3629 0.8210 0.0015 0.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7072 -95.2807 -88.5229 -11.8803 -0.0180 -0.0247

Report data Creative Commons License
This HTML file Creative Commons License