GENERAL INFO

Title: 000262014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168758
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: -532.933264474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7650 4.1658 1.0511 8.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0160 -71.4831 -73.2802 -2.6501 -2.3885 -11.9642

JOB |

Energies

Energy Value Units
SCF Done: -532.933256911 Eh
Zero-point correction 0.171142 Eh
Thermal correction to Energy 0.183416 Eh
Thermal correction to Enthalpy 0.184360 Eh
Thermal correction to Gibbs Free Energy 0.131828 Eh
Sum of electronic and zero-point Energies -532.762115 Eh
Sum of electronic and thermal Energies -532.749841 Eh
Sum of electronic and thermal Enthalpies -532.748897 Eh
Sum of electronic and thermal Free Energies -532.801429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1116 -5.1585 -1.2542 8.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5968 -71.5790 -74.3764 3.2511 0.3780 -11.6809

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