GENERAL INFO

Title: 000206188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124257
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: -571.025196571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8161 2.0153 -0.8047 2.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1769 -70.8089 -79.7136 9.9512 -3.5523 -4.3285

JOB |

Energies

Energy Value Units
SCF Done: -571.025209677 Eh
Zero-point correction 0.181234 Eh
Thermal correction to Energy 0.192083 Eh
Thermal correction to Enthalpy 0.193027 Eh
Thermal correction to Gibbs Free Energy 0.141654 Eh
Sum of electronic and zero-point Energies -570.843976 Eh
Sum of electronic and thermal Energies -570.833126 Eh
Sum of electronic and thermal Enthalpies -570.832182 Eh
Sum of electronic and thermal Free Energies -570.883556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8416 2.1482 0.0081 2.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2287 -68.5997 -81.4734 10.3192 0.0078 0.0004

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