GENERAL INFO

Title: 000257618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161703
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: -646.118130992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0692 3.2795 -1.4174 4.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9994 -83.9142 -80.4162 20.5408 -10.7184 0.9234

JOB |

Energies

Energy Value Units
SCF Done: -646.118103298 Eh
Zero-point correction 0.182755 Eh
Thermal correction to Energy 0.194763 Eh
Thermal correction to Enthalpy 0.195707 Eh
Thermal correction to Gibbs Free Energy 0.142698 Eh
Sum of electronic and zero-point Energies -645.935349 Eh
Sum of electronic and thermal Energies -645.923340 Eh
Sum of electronic and thermal Enthalpies -645.922396 Eh
Sum of electronic and thermal Free Energies -645.975405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1886 3.4364 0.6680 4.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4952 -81.7459 -81.0112 -22.1972 -6.0460 -1.3951

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