GENERAL INFO

Title: 000242953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148087
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: -646.231981117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4290 -2.3210 -0.2518 3.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6057 -84.3487 -79.7952 4.0679 -5.9527 7.1007

JOB |

Energies

Energy Value Units
SCF Done: -646.232001655 Eh
Zero-point correction 0.185556 Eh
Thermal correction to Energy 0.197665 Eh
Thermal correction to Enthalpy 0.198609 Eh
Thermal correction to Gibbs Free Energy 0.146174 Eh
Sum of electronic and zero-point Energies -646.046446 Eh
Sum of electronic and thermal Energies -646.034337 Eh
Sum of electronic and thermal Enthalpies -646.033392 Eh
Sum of electronic and thermal Free Energies -646.085828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4322 -1.7446 1.5464 3.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6012 -89.2731 -74.7813 -7.0219 -2.3454 0.3054

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