GENERAL INFO

Title: 000271428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172059
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: -532.977244090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5540 -1.2804 -0.0020 2.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0843 -67.9623 -73.9824 1.0023 -0.3038 0.2293

JOB |

Energies

Energy Value Units
SCF Done: -532.977245177 Eh
Zero-point correction 0.174075 Eh
Thermal correction to Energy 0.184969 Eh
Thermal correction to Enthalpy 0.185913 Eh
Thermal correction to Gibbs Free Energy 0.136926 Eh
Sum of electronic and zero-point Energies -532.803171 Eh
Sum of electronic and thermal Energies -532.792276 Eh
Sum of electronic and thermal Enthalpies -532.791332 Eh
Sum of electronic and thermal Free Energies -532.840319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5606 1.2672 0.0098 2.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9031 -68.0520 -73.9961 0.6123 0.0219 -0.0025

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