GENERAL INFO

Title: 000242935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148103
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: -571.035782865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3886 -1.6559 -0.1488 3.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2171 -66.0770 -77.9789 -1.2943 0.4208 -0.2993

JOB |

Energies

Energy Value Units
SCF Done: -571.035785997 Eh
Zero-point correction 0.181752 Eh
Thermal correction to Energy 0.192329 Eh
Thermal correction to Enthalpy 0.193273 Eh
Thermal correction to Gibbs Free Energy 0.144664 Eh
Sum of electronic and zero-point Energies -570.854034 Eh
Sum of electronic and thermal Energies -570.843457 Eh
Sum of electronic and thermal Enthalpies -570.842513 Eh
Sum of electronic and thermal Free Energies -570.891122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3902 1.6495 0.1809 3.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7034 -66.0976 -77.9810 1.1241 -0.1201 -0.4932

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