GENERAL INFO

Title: 000233551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138652
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: -571.062745808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2333 -0.6902 -0.0066 3.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1051 -78.5850 -78.2947 4.5842 5.0115 -0.5915

JOB |

Energies

Energy Value Units
SCF Done: -571.062755262 Eh
Zero-point correction 0.180010 Eh
Thermal correction to Energy 0.191134 Eh
Thermal correction to Enthalpy 0.192078 Eh
Thermal correction to Gibbs Free Energy 0.142030 Eh
Sum of electronic and zero-point Energies -570.882745 Eh
Sum of electronic and thermal Energies -570.871621 Eh
Sum of electronic and thermal Enthalpies -570.870677 Eh
Sum of electronic and thermal Free Energies -570.920725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2847 0.3554 -0.1277 3.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9958 -77.9454 -78.0780 -8.5051 -0.3606 -0.4705

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