GENERAL INFO

Title: 000284729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O
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: -571.041093839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2992 -0.4505 -2.3496 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5547 -83.4391 -76.8656 -15.1513 -5.2055 -1.7406

JOB |

Energies

Energy Value Units
SCF Done: -571.041087890 Eh
Zero-point correction 0.179659 Eh
Thermal correction to Energy 0.191687 Eh
Thermal correction to Enthalpy 0.192631 Eh
Thermal correction to Gibbs Free Energy 0.139214 Eh
Sum of electronic and zero-point Energies -570.861429 Eh
Sum of electronic and thermal Energies -570.849401 Eh
Sum of electronic and thermal Enthalpies -570.848457 Eh
Sum of electronic and thermal Free Energies -570.901874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2901 -0.4833 2.3482 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0271 -84.8457 -76.9452 14.2745 -5.2315 2.0934

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