GENERAL INFO

Title: 000252236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.158014781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -5.4898 -0.0006 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5536 -86.5242 -68.1241 0.0025 -2.6269 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -646.158067234 Eh
Zero-point correction 0.187224 Eh
Thermal correction to Energy 0.197517 Eh
Thermal correction to Enthalpy 0.198461 Eh
Thermal correction to Gibbs Free Energy 0.152230 Eh
Sum of electronic and zero-point Energies -645.970843 Eh
Sum of electronic and thermal Energies -645.960550 Eh
Sum of electronic and thermal Enthalpies -645.959606 Eh
Sum of electronic and thermal Free Energies -646.005837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 5.4898 0.0004 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8093 -86.2788 -67.8644 -0.0017 0.2489 -0.0002

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