GENERAL INFO

Title: 000241489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2
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: -608.090436881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1770 -5.2087 -0.2150 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6903 -76.1944 -77.1742 -6.2755 -0.7042 -0.9761

JOB |

Energies

Energy Value Units
SCF Done: -608.090448044 Eh
Zero-point correction 0.179238 Eh
Thermal correction to Energy 0.189674 Eh
Thermal correction to Enthalpy 0.190619 Eh
Thermal correction to Gibbs Free Energy 0.143226 Eh
Sum of electronic and zero-point Energies -607.911210 Eh
Sum of electronic and thermal Energies -607.900774 Eh
Sum of electronic and thermal Enthalpies -607.899829 Eh
Sum of electronic and thermal Free Energies -607.947222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 5.2238 -0.0833 5.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4926 -76.4909 -77.0584 6.0901 0.2792 -0.2590

Report data Creative Commons License
This HTML file Creative Commons License