GENERAL INFO

Title: 000255660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156344
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: -532.965319107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4362 4.4559 -2.1707 4.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1725 -76.3793 -69.9827 0.3197 14.5678 3.5230

JOB |

Energies

Energy Value Units
SCF Done: -532.965317504 Eh
Zero-point correction 0.172891 Eh
Thermal correction to Energy 0.184664 Eh
Thermal correction to Enthalpy 0.185608 Eh
Thermal correction to Gibbs Free Energy 0.132632 Eh
Sum of electronic and zero-point Energies -532.792427 Eh
Sum of electronic and thermal Energies -532.780653 Eh
Sum of electronic and thermal Enthalpies -532.779709 Eh
Sum of electronic and thermal Free Energies -532.832685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4231 -4.5395 1.9925 4.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1897 -76.3969 -70.8083 -0.0627 -15.5142 3.1593

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