GENERAL INFO

Title: 000271095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172311
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: -494.855180403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9672 -1.6455 -1.3633 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0843 -63.8892 -66.0143 -1.7335 -0.5544 0.2476

JOB |

Energies

Energy Value Units
SCF Done: -494.855177642 Eh
Zero-point correction 0.166373 Eh
Thermal correction to Energy 0.177186 Eh
Thermal correction to Enthalpy 0.178130 Eh
Thermal correction to Gibbs Free Energy 0.129765 Eh
Sum of electronic and zero-point Energies -494.688804 Eh
Sum of electronic and thermal Energies -494.677992 Eh
Sum of electronic and thermal Enthalpies -494.677048 Eh
Sum of electronic and thermal Free Energies -494.725412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9796 1.6326 1.3700 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3758 -64.0238 -66.1018 1.3637 0.2808 0.1526

Report data Creative Commons License
This HTML file Creative Commons License