GENERAL INFO

Title: 000246215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O
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: -532.963551857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6112 5.0770 -0.1601 5.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8822 -65.7315 -74.3613 15.3762 -0.4442 -0.2286

JOB |

Energies

Energy Value Units
SCF Done: -532.963559713 Eh
Zero-point correction 0.172188 Eh
Thermal correction to Energy 0.182749 Eh
Thermal correction to Enthalpy 0.183693 Eh
Thermal correction to Gibbs Free Energy 0.134890 Eh
Sum of electronic and zero-point Energies -532.791371 Eh
Sum of electronic and thermal Energies -532.780810 Eh
Sum of electronic and thermal Enthalpies -532.779866 Eh
Sum of electronic and thermal Free Energies -532.828669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5477 -5.0868 0.0015 5.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3368 -66.3698 -74.3674 14.5448 -0.0047 0.0009

Report data Creative Commons License
This HTML file Creative Commons License