GENERAL INFO

Title: 000269295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163703
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: -532.964809987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3164 0.3403 -3.5134 3.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0298 -62.4415 -75.6409 4.6732 -14.4370 4.3412

JOB |

Energies

Energy Value Units
SCF Done: -532.964808943 Eh
Zero-point correction 0.176192 Eh
Thermal correction to Energy 0.186041 Eh
Thermal correction to Enthalpy 0.186985 Eh
Thermal correction to Gibbs Free Energy 0.139892 Eh
Sum of electronic and zero-point Energies -532.788617 Eh
Sum of electronic and thermal Energies -532.778768 Eh
Sum of electronic and thermal Enthalpies -532.777824 Eh
Sum of electronic and thermal Free Energies -532.824917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3730 1.1073 -3.3285 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6465 -64.7211 -72.2600 7.7332 -13.0305 6.4002

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