GENERAL INFO

Title: 000228131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142592
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: -532.978189817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7278 4.4974 2.1888 5.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9805 -72.6665 -71.7232 4.8784 6.5310 -0.8072

JOB |

Energies

Energy Value Units
SCF Done: -532.978171261 Eh
Zero-point correction 0.175400 Eh
Thermal correction to Energy 0.185585 Eh
Thermal correction to Enthalpy 0.186529 Eh
Thermal correction to Gibbs Free Energy 0.138591 Eh
Sum of electronic and zero-point Energies -532.802771 Eh
Sum of electronic and thermal Energies -532.792587 Eh
Sum of electronic and thermal Enthalpies -532.791642 Eh
Sum of electronic and thermal Free Energies -532.839580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4605 -5.0418 -0.9904 5.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5024 -72.6679 -71.3632 -6.1642 -4.9902 -0.1738

Report data Creative Commons License
This HTML file Creative Commons License