GENERAL INFO

Title: 000223771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131538
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: -533.007734324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3750 -3.4147 0.0476 4.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4886 -59.6340 -73.7070 -10.2755 0.3301 -0.5508

JOB |

Energies

Energy Value Units
SCF Done: -533.007731724 Eh
Zero-point correction 0.177310 Eh
Thermal correction to Energy 0.187220 Eh
Thermal correction to Enthalpy 0.188164 Eh
Thermal correction to Gibbs Free Energy 0.141699 Eh
Sum of electronic and zero-point Energies -532.830422 Eh
Sum of electronic and thermal Energies -532.820512 Eh
Sum of electronic and thermal Enthalpies -532.819568 Eh
Sum of electronic and thermal Free Energies -532.866032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3500 3.4322 0.0344 4.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0265 -59.9508 -73.6930 -10.2362 -0.2734 0.7802

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