GENERAL INFO

Title: 000231549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
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: -494.882481007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6508 -1.6286 0.0352 1.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0700 -60.0799 -67.2321 3.2068 0.2953 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -494.882476723 Eh
Zero-point correction 0.165750 Eh
Thermal correction to Energy 0.176905 Eh
Thermal correction to Enthalpy 0.177849 Eh
Thermal correction to Gibbs Free Energy 0.127316 Eh
Sum of electronic and zero-point Energies -494.716727 Eh
Sum of electronic and thermal Energies -494.705572 Eh
Sum of electronic and thermal Enthalpies -494.704627 Eh
Sum of electronic and thermal Free Energies -494.755161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6487 -1.6297 0.0177 1.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1425 -60.1007 -67.2438 3.3199 -0.0325 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License