GENERAL INFO

Title: 000007090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 1
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: -532.963686406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2361 -2.5197 -0.1501 3.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7210 -64.7716 -71.1796 9.9248 3.0557 -1.0760

JOB |

Energies

Energy Value Units
SCF Done: -532.963684541 Eh
Zero-point correction 0.175705 Eh
Thermal correction to Energy 0.185625 Eh
Thermal correction to Enthalpy 0.186569 Eh
Thermal correction to Gibbs Free Energy 0.139601 Eh
Sum of electronic and zero-point Energies -532.787980 Eh
Sum of electronic and thermal Energies -532.778060 Eh
Sum of electronic and thermal Enthalpies -532.777116 Eh
Sum of electronic and thermal Free Energies -532.824083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3379 2.4303 -0.0149 3.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8356 -64.5413 -71.1667 9.3562 -2.8523 2.7260

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