GENERAL INFO

Title: 000257051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162109
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: -571.040169677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4447 -0.8249 -0.7579 1.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6085 -78.7030 -76.7391 -5.4404 -0.2948 8.7417

JOB |

Energies

Energy Value Units
SCF Done: -571.040189365 Eh
Zero-point correction 0.178595 Eh
Thermal correction to Energy 0.190802 Eh
Thermal correction to Enthalpy 0.191746 Eh
Thermal correction to Gibbs Free Energy 0.139855 Eh
Sum of electronic and zero-point Energies -570.861595 Eh
Sum of electronic and thermal Energies -570.849387 Eh
Sum of electronic and thermal Enthalpies -570.848443 Eh
Sum of electronic and thermal Free Energies -570.900334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2733 -0.3266 -1.2700 1.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9132 -87.5063 -70.0838 -2.3369 -3.9998 -0.7260

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