GENERAL INFO

Title: 000269890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174083
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: -532.968191799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1855 4.4225 1.2509 4.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1935 -64.0569 -72.6068 12.6960 4.8476 -5.4754

JOB |

Energies

Energy Value Units
SCF Done: -532.968190373 Eh
Zero-point correction 0.176282 Eh
Thermal correction to Energy 0.186099 Eh
Thermal correction to Enthalpy 0.187044 Eh
Thermal correction to Gibbs Free Energy 0.141123 Eh
Sum of electronic and zero-point Energies -532.791909 Eh
Sum of electronic and thermal Energies -532.782091 Eh
Sum of electronic and thermal Enthalpies -532.781147 Eh
Sum of electronic and thermal Free Energies -532.827067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1632 4.3953 1.3625 4.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8839 -64.1510 -72.8367 12.2815 5.0022 -5.2515

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